Showing 1–50 of 333 results for author: Arita, R

Bridging ambient- and high-pressure superconductivity in La$_2$LnNi$_2$O$_7$ films

Authors: Motoki Osada, Chieko Terakura, Shusaku Imajo, Jean-Baptiste Morée, Akiko Kikkawa, Masamichi Nakajima, Hsiao-Yi Chen, Yusuke Nomura, Koichi Kindo, Ryotaro Arita, Yoshinori Tokura, Atsushi Tsukazaki

Abstract: The discovery of high critical-temperature $T_{\mathrm{c}}$ superconductivity near 80 K in bilayer nickelates under high pressure has sparked extensive studies. While superconductivity exceeding 40 K was subsequently discovered at ambient pressure in compressively strained films, the relationship between ambient- and high-pressure regimes remains an open question. Here we present a systematic inve… ▽ More The discovery of high critical-temperature $T_{\mathrm{c}}$ superconductivity near 80 K in bilayer nickelates under high pressure has sparked extensive studies. While superconductivity exceeding 40 K was subsequently discovered at ambient pressure in compressively strained films, the relationship between ambient- and high-pressure regimes remains an open question. Here we present a systematic investigation of superconductivity in compressively strained La$_2$LnNi$_2$O$_7$ films (Ln = lanthanides) at ambient and high pressures. The normal-state resistivity at ambient pressure, revealed by suppressing superconductivity with magnetic fields of 59 T, tends toward $T^2$ behaviour. Under high pressure in a cubic-anvil cell, $T_{\mathrm{c}}$ was enhanced from 41-42 K at ambient pressure to 67-73 K at 16 GPa. On the other hand, lattice compression induced by Ln substitution, which may mimic effects of pressure, lowers $T_{\mathrm{c}}$. In both cases, $T_{\mathrm{c}}$ correlates with the evolution of normal-state transport between $T^2$ and $T$-linear behaviour, offering insight into the interplay between lattice structure and superconductivity in bilayer nickelates. △ Less

Submitted 18 August, 2026; originally announced August 2026.

Comments: 31 pages, 4 figures

Journal ref: Nature Materials (2026)

Observation of in-plane anomalous Nernst effect

Authors: Tadashi Yoneda, Shinichi Nishihaya, Markus Kriener, Haruto Kaminakamura, Ming-Chun Jiang, Naohiro Tezuka, Yoshiya Murakami, Ryotaro Arita, Hiroaki Ishizuka, Masaki Uchida

Abstract: The Nernst effect, which enables the conversion of a heat current into a transverse voltage under magnetic field or spin magnetization, holds significant promise for energy harvesting and thermal management in future electronics. However, the conventional Nernst effect is fundamentally constrained by the orthogonality requirement that the applied field or spontaneous magnetization must be perpendi… ▽ More The Nernst effect, which enables the conversion of a heat current into a transverse voltage under magnetic field or spin magnetization, holds significant promise for energy harvesting and thermal management in future electronics. However, the conventional Nernst effect is fundamentally constrained by the orthogonality requirement that the applied field or spontaneous magnetization must be perpendicular to the plane defined by the temperature gradient and the induced voltage. Here we report that symmetry-tailored ultrathin films of a prototypical ferromagnetic oxide exhibit anomalous Nernst effect arising from intrinsic coupling to spontaneous in-plane spin magnetization. Systematic magnetothermoelectric measurements under spherical rotations of the magnetic field reveal that a pronounced Nernst signal, comparable in magnitude to the out-of-plane response, emerges robustly associated with out-of-plane orbital magnetization. Our findings demonstrate that the anomalous Nernst effect is no longer limited by the orthogonality condition, opening new opportunities for more flexible designs of magnetothermoelectric materials and devices. △ Less

Submitted 14 August, 2026; originally announced August 2026.

Comments: 27 pages, 5 figures

Quadrupolar phase transition in superconducting lanthanum hydride

Authors: Abhishek Raghav, Kousuke Nakano, Marco Cherubini, Ryotaro Arita, Michele Casula

Abstract: Lanthanum hydride (LaH$_{10}$) has been widely studied for its high superconducting critical temperature of 250 K at about 170 GPa pressure. Although the structural ${R\bar{3}m}$-to-${Fm\bar{3}m}$ transition under pressure connected to the emergence of the superconducting phase in this material is broadly understood, the detailed characterization of its nature and its order parameter are still mis… ▽ More Lanthanum hydride (LaH$_{10}$) has been widely studied for its high superconducting critical temperature of 250 K at about 170 GPa pressure. Although the structural ${R\bar{3}m}$-to-${Fm\bar{3}m}$ transition under pressure connected to the emergence of the superconducting phase in this material is broadly understood, the detailed characterization of its nature and its order parameter are still missing. By applying the cluster multipole moment analysis to the hydrogen sublattice, we reveal that this transition is triggered by a quadrupolar $T_{2g}$ order parameter, and we provide evidence for its weak first-order nature. By performing path integral molecular dynamics coupled to a message-passing atomic cluster expansion (MACE) neural network potential, trained on Perdew-Burke-Ernzerhof (PBE) density functional theory configurations, we show that the collapse of the order parameter at the transition is simultaneously associated with the discontinuous softening of the optical $T_{2g}$ phonons. Their symmetry lets them carry a non-negligible electron-phonon coupling in LaH$_{10}$, while the weak first-order nature of the transition makes them soft. The presence of structural instabilities with low-frequency quadrupolar distortions can be a key ingredient to enhance superconductivity in superhydrides and provides guidance for the discovery of new high-$T_c$ superconductors in hydrogen-rich compounds. △ Less

Submitted 10 August, 2026; originally announced August 2026.

Comments: 24 pages, 6 figures in the main text, 7 figures in extended data

Self-energy pole optimization of superconductivity in the bilayer Hubbard model

Authors: Taka-Shi Fujiwara, Shiro Sakai, Ryotaro Arita

Abstract: We study the real-frequency structure of the self-energy in the bilayer Hubbard model, using the dynamical cluster approximation. At half filling, the Mott insulator-band insulator (MI-BI) crossover involves a rearrangement of self-energy poles between the bonding and antibonding bands; these poles cross as the interlayer hopping $t_{\perp}$ is varied. Upon doping, this pole structure produces a b… ▽ More We study the real-frequency structure of the self-energy in the bilayer Hubbard model, using the dynamical cluster approximation. At half filling, the Mott insulator-band insulator (MI-BI) crossover involves a rearrangement of self-energy poles between the bonding and antibonding bands; these poles cross as the interlayer hopping $t_{\perp}$ is varied. Upon doping, this pole structure produces a band-selective pseudogap and enhances $s^{\pm}$-wave superconductivity. The order parameter is maximized near the MI-BI boundary, where low-energy anomalous self-energy poles develop simultaneously in both bands and cooperatively enhance the pairing. We further show that these self-energy poles can be interpreted as emergent fermionic excitations, offering an enhanced-pairing mechanism in common with the single-layer Hubbard model. The controllability of these poles through $t_{\perp}$ makes the bilayer system an unconventional platform for optimizing strongly correlated superconductivity. △ Less

Submitted 27 July, 2026; originally announced July 2026.

Comments: 6 pages, 4 figures; Supplemental Material: 7 pages, 7 figures, 2 tables

Tunnel magnetoresistance effect with a Cr-doped $\mathrm{RuO_{2}}(110)$ altermagnet

Authors: Katsuhiro Tanaka, Takuya Nomoto, Ryotaro Arita

Abstract: Antiferromagnets can have a finite spin-polarization in the momentum space when their magnetic structure breaks the macroscopic time-reversal symmetry. This spin-polarization can produce a spin-polarized electric current even in antiferromagnets with vanishingly small net magnetizaton, which supports the antiferromagentic tunnel magnetoresistance (TMR) effect. In this paper, using first-principles… ▽ More Antiferromagnets can have a finite spin-polarization in the momentum space when their magnetic structure breaks the macroscopic time-reversal symmetry. This spin-polarization can produce a spin-polarized electric current even in antiferromagnets with vanishingly small net magnetizaton, which supports the antiferromagentic tunnel magnetoresistance (TMR) effect. In this paper, using first-principles calculations, we study the TMR effect with a doped altermagnet $\mathrm{Ru}_{1-x}\mathrm{Cr}_{x}\mathrm{O}_{2}$ with $(110)$ orientation, whose collinear antiferromagnetic structure breaks the time-reversal symmetry macroscopically. The momentum-dependent spin-polarization combined with the $(110)$ crystal orientation makes the electric current spin-polarized through bulk $\mathrm{Ru}_{1-x}\mathrm{Cr}_{x}\mathrm{O}_{2}(110)$. We further calculate the TMR effect in the $\mathrm{Ru}_{1-x}\mathrm{Cr}_{x}\mathrm{O}_{2}(110)/\mathrm{TiO_{2}}(110)/\mathrm{Ru}_{1-x}\mathrm{Cr}_{x}\mathrm{O}_{2}(110)$ tunnel junction and show that a finite TMR effect emerges. Based on the analysis of the tunneling transport, the TMR effect is attributed to the spin polarized tunneling transport with momentum dependence and the interfacial magnetic structures, as well as the spin-polarized electric current in a bulk form of $\mathrm{Ru}_{1-x}\mathrm{Cr}_{x}\mathrm{O}_{2}(110)$. △ Less

Submitted 23 July, 2026; originally announced July 2026.

Comments: 9 pages, 7 figures

Emergent toroidal induction in a polar Weyl ferromagnet

Authors: Yuuri Suzuki, Yukako Fujishiro, Masataka Mogi, Juba Bouaziz, Takahiro Anan, Akiko Kikkawa, Daiki Yamaguchi, Max T. Birch, Yuto Kiyonaga, Minoru Kawamura, Yasujiro Taguchi, Takahiro Morimoto, Naoto Nagaosa, Ryotaro Arita, Yoshinori Tokura

Abstract: Spin-orbit coupling (SOC) underpins modern spintronics by enabling the electrical generation of spin torques. Its reciprocal counterpart, in which magnetization dynamics produce electromotive forces through a spin-dependent Berry phase, is known as emergent electromagnetic induction (EEMI). However, this effect has previously been observed only in magnetic textures with spatial gradients, such as… ▽ More Spin-orbit coupling (SOC) underpins modern spintronics by enabling the electrical generation of spin torques. Its reciprocal counterpart, in which magnetization dynamics produce electromotive forces through a spin-dependent Berry phase, is known as emergent electromagnetic induction (EEMI). However, this effect has previously been observed only in magnetic textures with spatial gradients, such as domain walls, helices, and skyrmions. Here, we demonstrate that even a spatially uniform ferromagnet can host EEMI through a previously unrecognized Berry-phase mechanism inherent to noncentrosymmetric conductors. In the polar Weyl ferromagnet PrAlGe, an applied alternating current generates spin-orbit torques that drive collective magnetization dynamics. The resulting emergent toroidal moment (T = P \times M), where (P) is the crystal's polar axis and (M) is the net magnetization, acts as a gauge potential whose time derivative (dT/dt) induces a Hall voltage. This contribution appears specifically in the out-of-phase component of the AC Hall response and scales linearly with frequency, providing direct evidence for EEMI. First-principles calculations further reveal that this toroidal vector encodes the collective motion of Weyl nodes in momentum space. These findings establish "emergent toroidal induction" as a new manifestation of spin-orbit entanglement, unifying Berry phase, topology, and spin dynamics while opening a pathway toward intrinsic and energy-efficient spin-charge interconversion. △ Less

Submitted 14 July, 2026; originally announced July 2026.

Comments: 35 pages, 4 figures, 2 extended figures

Circular Raman responses from angular-momentum inequivalence in CoSi

Authors: Yuki Suganuma, Gakuto Kusuno, Kohei Miyazaki, Hikaru Watanabe, Rikuto Oiwa, Ryotaro Arita, Satoshi Iwasaki, Yoshiki Yasuoka, Yusuke Kousaka, Yoshihiko Togawa, Takuya Satoh

Abstract: Circularly polarized Raman scattering in solids exhibits distinct phenomena such as Raman optical activity (ROA) and chiral-phonon-induced frequency splitting, whose relationship has remained unclear. Here we show that these seemingly different responses can be understood within a common framework based on the inequivalence of phonon states carrying opposite crystal angular momenta. Using helicity… ▽ More Circularly polarized Raman scattering in solids exhibits distinct phenomena such as Raman optical activity (ROA) and chiral-phonon-induced frequency splitting, whose relationship has remained unclear. Here we show that these seemingly different responses can be understood within a common framework based on the inequivalence of phonon states carrying opposite crystal angular momenta. Using helicity-resolved Raman spectroscopy of the chiral crystal CoSi, we find that ROA and frequency splitting arise from different symmetry channels, namely axial multipolar symmetry and structural chirality, respectively. First-principles calculations reproduce both effects and clarify their symmetry origins. These results establish angular-momentum inequivalence as a unifying principle of circular Raman responses and link helicity-resolved Raman spectroscopy to the angular-momentum structure of chiral phonons in topological materials. △ Less

Submitted 5 June, 2026; originally announced June 2026.

Comments: 7 pages, 5 figures

Pressure-induced superconductivity in epitaxially-stabilized Pr$_3$Ni$_2$O$_7$ films

Authors: Motoki Osada, Chieko Terakura, Hsiao-Yi Chen, Akiko Kikkawa, Masamichi Nakajima, Ryoma Asai, Jean-Baptiste Morée, Yusuke Nomura, Ryotaro Arita, Yoshinori Tokura, Atsushi Tsukazaki

Abstract: The discovery of high critical-temperature $T_{\mathrm{c}}$ superconductivity in La$_3$Ni$_2$O$_7$ under high pressure has led to a rapid expansion of the $T_{\mathrm{c}}$ range through lanthanide $Ln$ substitution, and to ambient-pressure superconductivity in strained thin films, yet the exploration of new bilayer nickelates remains strongly constrained by thermodynamic stability. Beyond the diff… ▽ More The discovery of high critical-temperature $T_{\mathrm{c}}$ superconductivity in La$_3$Ni$_2$O$_7$ under high pressure has led to a rapid expansion of the $T_{\mathrm{c}}$ range through lanthanide $Ln$ substitution, and to ambient-pressure superconductivity in strained thin films, yet the exploration of new bilayer nickelates remains strongly constrained by thermodynamic stability. Beyond the difficulty of synthesis of bulk single-crystals, here we report on the pressure-induced high-$T_{\mathrm{c}}$ superconductivity in epitaxially-stabilized Pr$_3$Ni$_2$O$_7$ thin films. While the Pr$_3$Ni$_2$O$_7$ films exhibit insulating behaviour at ambient pressure regardless of ozone-annealing treatment, they show $T$-linear metallic transport and superconductivity reaching an onset $T_{\mathrm{c}}$ of 66 K and zero-resistance at nearly 40 K at 22 GPa. Furthermore, Nd$_3$Ni$_2$O$_7$, with the smaller rare-earth ion Nd, can also be stabilized, however, superconductivity is not observed in the measured pressure range. Epitaxial stabilization enables us to examine the dependence of $T_{\mathrm{c}}$ and the critical pressure $P_{\mathrm{c}}$ for superconductivity on the $Ln$ ion in $Ln_3$Ni$_2$O$_7$ ($Ln$ = La, Pr, Nd). These results suggest that a higher $P_{\mathrm{c}}$ is required for smaller $Ln$ ions, consistent with trends observed in bulk studies of $Ln$ substitution. This study demonstrates that epitaxial stabilization is a powerful technique to further expand the family of superconducting bilayer nickelates. △ Less

Submitted 19 May, 2026; originally announced May 2026.

Comments: 23 pages, 9 figures

Carrier-density dependence of magnetotransport in correlated Dirac semimetal CaIrO$_3$

Authors: Rinsuke Yamada, Jun Fujioka, Minoru Kawamura, Tatsuya Okawa, Yoshio Kaneko, Shiro Sakai, Motoaki Hirayama, Ryotaro Arita, Kiyohiro Adachi, Daisuke Hashizume, Yoshinori Tokura

Abstract: We report the carrier density dependence of the magnetotransport property in the correlated Dirac semimetal CaIrO$_3$. In the dilute carrier density region ($n_{\rm H}$ $\sim 2.2 \times 10^{16} \,$$\rm{cm}^{-3}$) at $2 \, \mathrm{K}$, the mobility exceeds $1.0 \times 10^{5} \,$$\rm{cm}^{2}/\rm{Vs}$ at $2 \, \mathrm{K}$, and the transverse magnetoresistance (MR) reaches $2,000 \,$\% at… ▽ More We report the carrier density dependence of the magnetotransport property in the correlated Dirac semimetal CaIrO$_3$. In the dilute carrier density region ($n_{\rm H}$ $\sim 2.2 \times 10^{16} \,$$\rm{cm}^{-3}$) at $2 \, \mathrm{K}$, the mobility exceeds $1.0 \times 10^{5} \,$$\rm{cm}^{2}/\rm{Vs}$ at $2 \, \mathrm{K}$, and the transverse magnetoresistance (MR) reaches $2,000 \,$\% at $12 \, \mathrm{T}$. The analysis of quantum oscillations and Hall conductivity shows that the Fermi velocity is nearly independent of the cross-sectional area of the Fermi surface, or equivalently the carrier density, supporting a $k$-linear dispersion of the Dirac node. The field dependence of magnetoresistivity is nearly $B$-linear in the moderate carrier density region ($n_\mathrm{H} \geq 4 \times 10^{16}\,$cm$^{-3}$), but scales with $B^α$ ($α> 2$) in the lower carrier density region. The variation of magnetoresistivity is likely affected by the enhanced long-range Coulomb interaction in the quantum limit, where Dirac electrons are subject to the magnetic confinement. △ Less

Submitted 13 May, 2026; originally announced May 2026.

Comments: 24 pages, 8 figures

Journal ref: Phys. Rev. B 113, 205126 (2026)

Real-space determination of orbital states driving successive phase transitions in FeV2O4

Authors: Chihaya Koyama, Yusuke Nomura, Shunsuke Kitou, Taishun Manjo, Yuiga Nakamura, Takeshi Hara, Naoyuki Katayama, Yoichi Nii, Ryotaro Arita, Hiroshi Sawa, Taka-hisa Arima

Abstract: Direct experimental access to orbital states in strongly correlated materials remains a major challenge, despite their central role in driving coupled structural and magnetic phase transitions. In systems where electronic correlations, electron-lattice coupling, and relativistic spin-orbit interactions compete on comparable energy scales, even first-principles calculations often yield multiple met… ▽ More Direct experimental access to orbital states in strongly correlated materials remains a major challenge, despite their central role in driving coupled structural and magnetic phase transitions. In systems where electronic correlations, electron-lattice coupling, and relativistic spin-orbit interactions compete on comparable energy scales, even first-principles calculations often yield multiple metastable solutions, hindering the unambiguous identification of the ground state. Here, we demonstrate that the orbital states of the spinel oxide FeV2O4, which possesses active orbital degrees of freedom on both Fe and V ions, are uniquely resolved by combining valence electron density (VED) analysis based on state-of-the-art synchrotron x-ray diffraction with spin-polarized density-functional-theory calculations. Our results reveal that temperature-dependent rearrangements of orbital occupations drive successive structural transitions that accompany collinear and noncoplanar ferrimagnetic orders, establishing a direct correspondence between orbital anisotropy and spin structure. More broadly, this work shows that experimentally determined VED provides a decisive real-space constraint on competing theoretical solutions, offering a powerful and broadly applicable framework for elucidating the microscopic mechanisms of complex phase transitions in strongly correlated electron systems. △ Less

Submitted 13 May, 2026; v1 submitted 5 April, 2026; originally announced April 2026.

Comments: 35 pages, 6 figures, supplementary text with 9 supplementary figures and 13 supplementary tables

Electric toroidal octupolar symmetry in pyrite FeS$_2$ probed by Raman optical activity

Authors: Yuki Suganuma, Gakuto Kusuno, Hikaru Watanabe, Rikuto Oiwa, Hitoshi Mori, Ryotaro Arita, Takuya Satoh

Abstract: We report Raman optical activity in pyrite FeS$_2$, which hosts an electric toroidal octupolar symmetry. A clear and reproducible sign reversal of the circular intensity difference is observed between neighboring $\{111\}$ faces under cross-circular polarization. The signal appears only for the doubly degenerate $E_g$ phonon mode and is absent for other modes, consistent with symmetry analysis. Fi… ▽ More We report Raman optical activity in pyrite FeS$_2$, which hosts an electric toroidal octupolar symmetry. A clear and reproducible sign reversal of the circular intensity difference is observed between neighboring $\{111\}$ faces under cross-circular polarization. The signal appears only for the doubly degenerate $E_g$ phonon mode and is absent for other modes, consistent with symmetry analysis. First-principles calculations reproduce these features, establishing Raman optical activity as a probe of higher-rank axial multipolar symmetry. △ Less

Submitted 23 March, 2026; originally announced March 2026.

Ferroaxial magnets: time-reversal-even mirror symmetry violation from spin order

Authors: Hikaru Watanabe, Yue Yu, Jin Matsuda, Daniel F. Agterberg, Ryotaro Arita

Abstract: We investigate ferroaxial magnets, a new class of spin-order-driven multiferroic magnets in which magnetic ordering induces mirror-symmetry breaking while preserving both time-reversal and spatial-inversion symmetries. These systems exhibit a ferromagnet-like axial anisotropy that allows optical control of the ferroaxial polarization, while their macroscopic time-reversal symmetry makes them attra… ▽ More We investigate ferroaxial magnets, a new class of spin-order-driven multiferroic magnets in which magnetic ordering induces mirror-symmetry breaking while preserving both time-reversal and spatial-inversion symmetries. These systems exhibit a ferromagnet-like axial anisotropy that allows optical control of the ferroaxial polarization, while their macroscopic time-reversal symmetry makes them attractive for antiferromagnetic spintronics. Using spin crystallographic group analysis, we identify the candidate materials and the nonrelativistic ferroaxial nature stemming from the strong exchange splitting of magnets. Furthermore, a symmetry-based identification shows magnetic materials that host ferroaxial order and metallic conductivity, realizing the ferroaxial metal state that undergoes a ferroaxial phase transition while remaining metallic. As a direct probe for the ferroaxial metal, we propose a third-order nonlinear Hall effect originating from the transverse coupling between the electric field and Berry curvature dipole mediated by the ferroaxial anisotropy. Our results establish ferroaxial magnets as a platform for nonrelativistic multiferroicity and spintronic applications. △ Less

Submitted 12 March, 2026; originally announced March 2026.

Comments: 8pages, 4 figures

Parity and time-reversal invariant Ising spin ordering

Authors: Yue Yu, Jin Matsuda, Hikaru Watanabe, Ryotaro Arita, Daniel F. Agterberg

Abstract: The interplay of antiferromagnetic order, momentum-dependent Bloch spin-splitting, time-reversal (T), and parity (P) symmetries in non-relativistic systems has emerged as a central theme for spintronics. Two well-known examples are P-preserving and T-violating altermagnets and P-violating and T-preserving odd-parity magnets. These both exhibit an Ising, or uniaxial, Bloch spin-splitting. Here we i… ▽ More The interplay of antiferromagnetic order, momentum-dependent Bloch spin-splitting, time-reversal (T), and parity (P) symmetries in non-relativistic systems has emerged as a central theme for spintronics. Two well-known examples are P-preserving and T-violating altermagnets and P-violating and T-preserving odd-parity magnets. These both exhibit an Ising, or uniaxial, Bloch spin-splitting. Here we introduce a new class of coplanar AFMs that generate a P and T symmetric, translation-invariant Ising spin order in real space. Naively, such AFMs are not expected to exhibit unusual phenomena. Here we show that the spin-rotational symmetry breaking generated by these AFMs allows: pure non-relativistic longitudinal (or transverse) spin-conductivities, the generation of non-relativistic altermagnetic spin-splittings through circularly polarized light, and the generation of non-relativistic odd-parity spin-splittings through parity symmetry breaking, by, for example, applied electric fields. We identify 16 candidate materials in the Magndata database for which our theory applies and provide effective microscopic models and DFT-based results that highlight the large emergent responses. △ Less

Submitted 12 March, 2026; originally announced March 2026.

First-principles calculation of coherence length and penetration depth based on density functional theory for superconductors

Authors: Mitsuaki Kawamura, Takuya Nomoto, Niklas Witt, Ryotaro Arita

Abstract: We develop a first-principles framework for evaluating the fundamental length scales of superconductivity, namely the coherence length $ξ_0$ and the magnetic penetration depth $λ_\mathrm{L}$, within superconducting density functional theory (SCDFT). By incorporating finite-momentum Cooper pairs, we formulate a microscopic scheme that enables a consistent and parameter-free determination of $ξ_0$,… ▽ More We develop a first-principles framework for evaluating the fundamental length scales of superconductivity, namely the coherence length $ξ_0$ and the magnetic penetration depth $λ_\mathrm{L}$, within superconducting density functional theory (SCDFT). By incorporating finite-momentum Cooper pairs, we formulate a microscopic scheme that enables a consistent and parameter-free determination of $ξ_0$, $λ_\mathrm{L}$, and the superconducting transition temperature $T_\mathrm{c}$ on the same theoretical footing. Applying the method to representative elemental superconductors, the A15 compound V$_3$Si, and H$_3$S under high pressure, we obtain results in good agreement with available experimental and reproduce the type-I/type-II classification across all materials studied. The unified access to $ξ_0$ and $λ_\mathrm{L}$ further allows us to construct the Uemura plot entirely from first principles, showing that higher-$T_\mathrm{c}$ systems are characterized by the simultaneous realization of strong pairing and large phase stiffness. Our results establish a predictive first-principles route to superconducting length scales and provide a microscopic interpretation of empirical correlations in superconductivity. △ Less

Submitted 6 August, 2026; v1 submitted 5 March, 2026; originally announced March 2026.

Comments: 23 pages, 5 figures

Quantum-geometry-driven exact ferromagnetic ground state in a nearly flat band

Authors: Taisei Kitamura, Hiroki Nakai, Hosho Katsura, Ryotaro Arita

Abstract: We construct a Hubbard model with a nearly flat band whose quantum geometry can be tuned independently of the energy dispersion and the Coulomb interaction. We show that, when the nearly flat band is half-filled, the exact ground state of the model exhibits ferromagnetism and that this ferromagnetism is stabilized by the quantum metric through the spin stiffness. Furthermore, we demonstrate that t… ▽ More We construct a Hubbard model with a nearly flat band whose quantum geometry can be tuned independently of the energy dispersion and the Coulomb interaction. We show that, when the nearly flat band is half-filled, the exact ground state of the model exhibits ferromagnetism and that this ferromagnetism is stabilized by the quantum metric through the spin stiffness. Furthermore, we demonstrate that tuning the quantum geometry alone drives a magnetic phase transition. Our nonperturbative results without resorting to mean-field approximations reveal the quantum-geometric origin of ferromagnetism and the underlying many-body physics in dispersive-band systems. △ Less

Submitted 7 August, 2026; v1 submitted 2 March, 2026; originally announced March 2026.

Comments: 7 pages, 3 figures, End Matter (2 pages, 2 figures), and Supplemental Materials (16 pages, 2 figures)

Plasmon assisted superconductivity in LiTi$_2$O$_4$

Authors: Francesco Petocchi, Viktor Christiansson, Ryotaro Arita, Philipp Werner

Abstract: We combine $GW$ plus extended dynamical mean field theory ($GW$+EDMFT) with the density functional theory for superconductors (SCDFT) framework to study the electronic properties of LiTi$_2$O$_4$. Excellent agreement with experiment is obtained for the density of states, mass enhancement, Sommerfeld coefficient and superconducting $T_c$, if the dynamical nature of the screened Coulomb interaction… ▽ More We combine $GW$ plus extended dynamical mean field theory ($GW$+EDMFT) with the density functional theory for superconductors (SCDFT) framework to study the electronic properties of LiTi$_2$O$_4$. Excellent agreement with experiment is obtained for the density of states, mass enhancement, Sommerfeld coefficient and superconducting $T_c$, if the dynamical nature of the screened Coulomb interaction is taken into account. Our results show that the coupling to collective charge fluctuations (plasmons) plays an important role in the pairing mechanism and explains the remarkably high $T_c$ of this moderately correlated spinel compound. △ Less

Submitted 26 January, 2026; originally announced January 2026.

Systematic Magnetic Structure Generation Based on Oriented Spin Space Groups: Formulation, Applications, and High-Throughput First-Principles Calculations

Authors: Takuya Nomoto, Kohei Shinohara, Hikaru Watanabe, Ryotaro Arita

Abstract: We propose a framework for generating magnetic structures, inspired by the concept of oriented spin space groups (SSGs): magnetic structures are first generated as totally symmetric representations of an SSG and are then rotated such that they belong to the maximal magnetic space group of the SSG, which we term spin-symmetry-adapted (SSA) structures and oriented SSA structures, respectively. This… ▽ More We propose a framework for generating magnetic structures, inspired by the concept of oriented spin space groups (SSGs): magnetic structures are first generated as totally symmetric representations of an SSG and are then rotated such that they belong to the maximal magnetic space group of the SSG, which we term spin-symmetry-adapted (SSA) structures and oriented SSA structures, respectively. This is a natural framework to enforce fixed magnetic moment magnitudes on the symmetry-equivalent sites as well as to exploit the spin-orbit coupling (SOC)-induced hierarchy of energy scales. To examine the present scheme, we analyze the MAGNDATA database and find that 77% of the reported structures are reproducible at the SSG level, among which 82% are fully reproduced within the oriented SSG scheme, regardless of their spin-only group types or propagation vectors. To quantitatively assess computational and predictive performance, we perform spin density functional theory calculations for 283 materials, first carrying out self-consistent calculations for SSA structures without SOC, followed by fixed-charge calculations including SOC for the descendant oriented SSA structures. The experimental magnetic structures are reproduced as energetically most stable in 82% of cases at the SSG level without SOC and in 76% of cases at the oriented SSG level with SOC, showing that the fixed-charge scheme enables accurate evaluation of SOC-induced energy differences at low computational cost. The characteristic energy scale among oriented SSA structures is only $\sim$0.29 meV per magnetic atom, about 300 times smaller than that of distinct SSA structures. These results demonstrate that oriented SSG-based enumeration, combined with the two-step calculations for SSA and oriented SSA structures, provides an efficient and robust route for large-scale magnetic-structure prediction. △ Less

Submitted 22 January, 2026; originally announced January 2026.

Comments: 28 pages, 7 figures, 4 tables

Large magneto-optical Kerr effect induced by collinear antiferromagnetic order

Authors: H. Yoshimochi, K. Yoshida, R. Oiwa, T. Nomoto, N. D. Khanh, A. Kitaori, R. Takagi, R. Arita, S. Seki

Abstract: In modern technology, the optical readout of magnetic information is conventionally achieved by the magneto-optical Kerr effect, i.e., the polarization rotation of reflected light. The Kerr rotation is sensitive to time-reversal symmetry breaking and generally proportional to magnetization, enabling optical readout of the up and down spin states in ferromagnets. By contrast, antiferromagnets with… ▽ More In modern technology, the optical readout of magnetic information is conventionally achieved by the magneto-optical Kerr effect, i.e., the polarization rotation of reflected light. The Kerr rotation is sensitive to time-reversal symmetry breaking and generally proportional to magnetization, enabling optical readout of the up and down spin states in ferromagnets. By contrast, antiferromagnets with a collinear antiparallel spin arrangement have long been considered inactive to such magneto-optical responses, because of Tt-symmetry (time-reversal T followed by translation t symmetry) and lack of macroscopic magnetization. Here, we report the observation of giant magneto-optical Kerr effect in a room-temperature antiferromagnetic insulator alpha-Fe2O3. In this compound, the up-down and down-up spin states induce the opposite sign of spontaneous Kerr effect, whose Kerr rotation angle turned out to be exceptionally large (~ 80 mdeg, comparable to typical ferromagnets). Our first-principles calculations successfully reproduce both the absolute magnitude and spectral shape of the Kerr rotation and ellipticity with remarkable accuracy, which unambiguously proves that it originates from a Tt-symmetry-broken collinear antiferromagnetic order, rather than magnetization. This compound hosts temperature-dependent transition between easy-plane and easy-axis antiferromagnetic states, and their contrasting behaviors are also investigated in detail. The present results demonstrate that even a simple collinear antiferromagnetic order can induce a giant magneto-optical Kerr effect, and highlight Tt-symmetry-broken antiferromagnets as a promising material platform for highly sensitive optical detection of up-down and down-up spin states. △ Less

Submitted 20 January, 2026; originally announced January 2026.

Coexisting electronic smectic liquid crystal and superconductivity in a Si square-net semimetal

Authors: Christopher J. Butler, Toshiya Ikenobe, Ming-Chun Jiang, Daigorou Hirai, Takahiro Yamada, Guang-Yu Guo, Ryotaro Arita, Tetsuo Hanaguri, Zenji Hiroi

Abstract: Electronic nematic and smectic liquid crystals are spontaneous symmetry-breaking phases that are seen to precede or coexist with enigmatic unconventional superconducting states in multiple classes of materials. In this Letter we describe scanning tunneling microscopy observations of a short ranged charge stripe (smectic) order in NaAlSi, whose superconductivity is speculated to have an unconventio… ▽ More Electronic nematic and smectic liquid crystals are spontaneous symmetry-breaking phases that are seen to precede or coexist with enigmatic unconventional superconducting states in multiple classes of materials. In this Letter we describe scanning tunneling microscopy observations of a short ranged charge stripe (smectic) order in NaAlSi, whose superconductivity is speculated to have an unconventional origin. As well as this we resolve a clear spatial modulation of the superconducting gap amplitude, which arises due to the intertwined superconducting and smectic orders. Numerical calculations help to understand the possible driving mechanism as a suppression of kinetic energy on the Fermi surface formed in part by two large, flat-topped hole pockets of p-orbital character. △ Less

Submitted 18 February, 2026; v1 submitted 15 January, 2026; originally announced January 2026.

Comments: 9 pages, 8 figures

Journal ref: Phys. Rev. Lett. 136, 076001 (2026)

Finite-Temperature $\textit{ab initio}$ Structural Optimization of the Bilayer Nickelate Superconductor La$_3$Ni$_2$O$_7$

Authors: Ryoma Asai, Ryotaro Arita, Takumi Chida, Ryota Masuki, Kazuhiko Kuroki, Terumasa Tadano

Abstract: We develop a first-principles framework for finite-temperature structural optimization that incorporates vibrational contributions to the free energy through anharmonic phonon theory. We extend and further improve the efficiency of the recent approach, enabling its application to systems in which the size of the primitive cell changes across structural phase transitions. Applying this framework to… ▽ More We develop a first-principles framework for finite-temperature structural optimization that incorporates vibrational contributions to the free energy through anharmonic phonon theory. We extend and further improve the efficiency of the recent approach, enabling its application to systems in which the size of the primitive cell changes across structural phase transitions. Applying this framework to La$_3$Ni$_2$O$_7$, we establish its pressure-temperature phase diagram and find that the slope of the phase boundary between the high-symmetry and low-symmetry phases is negative, with a magnitude of approximately -60 K / GPa. The present results provide a theoretical foundation for discussing how changes in crystal symmetry influence the emergence of superconductivity. △ Less

Submitted 9 December, 2025; originally announced December 2025.

Comments: 7 pages, 5 figures

Interpretable machine learning of magnetic transition temperature in Heusler magnets via hierarchical dependence extraction

Authors: Jean-Baptiste Morée, Ryotaro Arita, Juba Bouaziz

Abstract: We employ interpretable machine learning to analyze the material dependence of the magnetic transition temperature $T_c$ in ferromagnetic and ferrimagnetic Heusler compounds. For over 200 candidate materials with the same $F\overline{4}3m$ crystal structure but different chemical formulae and lattice constants, we consider both experimental $T_c$ and those computed via classical Monte Carlo simula… ▽ More We employ interpretable machine learning to analyze the material dependence of the magnetic transition temperature $T_c$ in ferromagnetic and ferrimagnetic Heusler compounds. For over 200 candidate materials with the same $F\overline{4}3m$ crystal structure but different chemical formulae and lattice constants, we consider both experimental $T_c$ and those computed via classical Monte Carlo simulations using magnetic interactions derived from ab initio calculations. We use the hierarchical dependence extraction (HDE) procedure [Morée and Arita, Phys. Rev. B 110, 014502 (2024)] to determine how $T_c$ depends on chemical composition and magnetic moments, from leading to higher-order effects, and use these dependencies to construct an explicit expression for $T_c$. Our results show that the HDE framework predicts $T_c$ with accuracy comparable to other machine-learning approaches such as neural network and random forest algorithms while remaining fully interpretable. $T_c$ is primarily governed by the proportions of Fe, Co, and Mn, increasing systematically with their concentration. These findings clarify how chemical composition and magnetic moments influence $T_c$ in collinear Heusler alloys and support the use of the HDE for computationally guided discovery of new functional materials with tailored $T_c$ values. △ Less

Submitted 8 July, 2026; v1 submitted 21 October, 2025; originally announced October 2025.

Comments: 13 pages, 6 figures, 5 tables

First-Principles Approach to Spin Excitations in Noncollinear Magnetic Systems

Authors: Hsiao-Yi Chen, Ryotaro Arita, Yusuke Nomura

Abstract: We present a first-principles method based on density functional theory and many-body perturbation theory for computing spin excitations in magnetic systems with noncollinear spin textures. Traditionally, the study of magnetic excitations has relied on spin models that assume magnetic moments to be localized. Beyond this restriction, recent $ab~initio$ methods based on Green's functions within the… ▽ More We present a first-principles method based on density functional theory and many-body perturbation theory for computing spin excitations in magnetic systems with noncollinear spin textures. Traditionally, the study of magnetic excitations has relied on spin models that assume magnetic moments to be localized. Beyond this restriction, recent $ab~initio$ methods based on Green's functions within the local spin-density approximation have emerged as a general framework for calculating magnetic susceptibilities. However, their application has so far been largely limited to collinear ferromagnetic and antiferromagnetic systems. In this work, we extend this framework and enable the treatment of large-scale noncollinear magnetic systems by leveraging a Wannier-basis representation and implementing an ansatz potential method to reduce computational cost. We apply our method to the spin-spiral state of LiCu$_2$O$_2$, successfully capturing its steady-state spin-rotation pitch in agreement with the experimental measurement and resolving the characteristic magnon dispersion. We further analyze the interplay between the spiral spin structure and the on-site spin-exchange splitting, and elucidate the crucial role of magnetic dipoles on ligand ions in mediating effective ferromagnetic interaction among the primary spins on Cu$^{2+}$ ions. Finally, we provide a theoretical prediction of the magnon dispersion on top of the helical spin background in high agreement with the experimental measurement. Overall, this work establishes a general and computationally efficient framework for simulating collective spin dynamics in noncollinear magnetic systems from first principles, exemplified by -- but not limited to -- spin-spiral states. △ Less

Submitted 16 October, 2025; originally announced October 2025.

Comments: 16 pages, 11 figures

Higher-order epitaxy: A pathway to suppressing structural instability and emergent superconductivity

Authors: Yuki Sato, Soma Nagahama, Shunsuke Kitou, Hajime Sagayama, Ilya Belopolski, Ryutaro Yoshimi, Minoru Kawamura, Atsushi Tsukazaki, Naoya Kanazawa, Takuya Nomoto, Ryotaro Arita, Taka-hisa Arima, Masashi Kawasaki, Yoshinori Tokura

Abstract: Molecular beam epitaxy enables the growth of thin film materials with novel properties and functionalities. Typically, the lattice constants of films and substrates are designed to match to minimise disorders and strains. However, significant lattice mismatches can result in higher-order epitaxy, where commensurate growth occurs with a period defined by integer multiples of the lattice constants.… ▽ More Molecular beam epitaxy enables the growth of thin film materials with novel properties and functionalities. Typically, the lattice constants of films and substrates are designed to match to minimise disorders and strains. However, significant lattice mismatches can result in higher-order epitaxy, where commensurate growth occurs with a period defined by integer multiples of the lattice constants. Despite its potential, higher-order epitaxy is rarely used to enhance material properties or induce emergent phenomena. Here, we report single-crystalline FeTe films grown via 6:5 commensurate higher-order epitaxy on CdTe(001) substrates. Scanning transmission electron microscopy reveals self-organised periodic interstitials near the interface, arising from higher-order lattice matching. Synchrotron x-ray diffraction shows that the tetragonal-to-monoclinic structural transition in bulk FeTe is strongly suppressed. Remarkably, these films exhibit substrate-selective two-dimensional superconductivity, likely due to suppressed monoclinic distortion. These findings demonstrate the potential of higher-order epitaxy as a tool to control materials and inducing emergent phenomena. △ Less

Submitted 9 October, 2025; originally announced October 2025.

Ab initio study of magnetoresistance effect in $\mathrm{Mn_{3}Sn}/\mathrm{MgO}/\mathrm{Mn_{3}Sn}$ antiferromagnetic tunnel junction

Authors: Katsuhiro Tanaka, Yuta Toga, Susumu Minami, Satoru Nakatsuji, Takuya Nomoto, Takashi Koretsune, Ryotaro Arita

Abstract: The antiferromagnets with the time-reversal symmetry broken magnetic structures possess a finite spin splitting in the momentum space, and may contribute to a realization of a finite tunnel magnetoresistance (TMR) effect even with magnets with zero net spin polarization. In this paper, we study the TMR effect with the noncollinear antiferromagnet $\mathrm{Mn_{3}Sn}$ whose inverse $120^{\circ}$ ant… ▽ More The antiferromagnets with the time-reversal symmetry broken magnetic structures possess a finite spin splitting in the momentum space, and may contribute to a realization of a finite tunnel magnetoresistance (TMR) effect even with magnets with zero net spin polarization. In this paper, we study the TMR effect with the noncollinear antiferromagnet $\mathrm{Mn_{3}Sn}$ whose inverse $120^{\circ}$ antiferromagnetic order breaks the time-reversal symmetry. In particular, we employ the representative barrier material $\mathrm{MgO}$ as the tunnel insulator, and calculate the TMR effect in the $\mathrm{Mn_{3}Sn}(01\bar{1}0)/\mathrm{MgO}(110)/\mathrm{Mn_{3}Sn}$ magnetic tunnel junctions (MTJs), which has an optimal geometry for the spin-orbit torque switching of the magnetic configurations. We show that a finite TMR ratio reaching $\gtrsim 1000\%$ appears in the $\mathrm{Mn_{3}Sn}/\mathrm{MgO}/\mathrm{Mn_{3}Sn}$ MTJs, which is due to the spin splitting properties of $\mathrm{Mn_{3}Sn}$ in the momentum space combined with the screening effect of $\mathrm{MgO}$. △ Less

Submitted 21 June, 2026; v1 submitted 26 September, 2025; originally announced September 2025.

Comments: 12 pages, 8 figures

Journal ref: Physical Review Materials 10, 044405 (2026)

Luttinger surface and exchange splitting induced by ferromagnetic fluctuations

Authors: Motoharu Kitatani, Yusuke Nomura, Shiro Sakai, Ryotaro Arita

Abstract: Ferromagnetism in the single-orbital Hubbard model, which contains only local Coulomb repulsion and no explicit ferromagnetic exchange interactions, has been extensively studied. However, how the associated fluctuations influence the electronic properties near the transition remains a fundamental issue. Here, by applying the dynamical vertex approximation (D$Γ$A) to single-orbital systems with a p… ▽ More Ferromagnetism in the single-orbital Hubbard model, which contains only local Coulomb repulsion and no explicit ferromagnetic exchange interactions, has been extensively studied. However, how the associated fluctuations influence the electronic properties near the transition remains a fundamental issue. Here, by applying the dynamical vertex approximation (D$Γ$A) to single-orbital systems with a partially flat band dispersion, we demonstrate that finite-correlation-length ferromagnetic fluctuations generate an emergent Luttinger surface and drive a Fermi surface expansion reminiscent of exchange splitting, even without magnetic order. We further derive an analytical expression that reproduces these effects, clarifying the microscopic origin for fluctuation-driven exchange splitting in correlated electron systems. △ Less

Submitted 25 September, 2025; originally announced September 2025.

Comments: 6+4 pages, 5+5 figures

Unraveling a chemical-bond-driven root of topology in three-dimensional chiral crystals

Authors: Shungo Aoyagi, Shunsuke Kitou, Yuiga Nakamura, Motoaki Hirayama, Hideki Matsuoka, Ryotaro Arita, Shuichi Murakami, Taka-hisa Arima, Naoya Kanazawa

Abstract: Chirality manifests across multiple scales, yielding unique phenomena that break mirror symmetry. In chiral materials, unexpectedly large spin-filtering or photogalvanic effects have been observed even in materials composed of light elements, implying crucial influence of their topological electronic states. However, an underlying framework that links chemical bonding and electronic topology remai… ▽ More Chirality manifests across multiple scales, yielding unique phenomena that break mirror symmetry. In chiral materials, unexpectedly large spin-filtering or photogalvanic effects have been observed even in materials composed of light elements, implying crucial influence of their topological electronic states. However, an underlying framework that links chemical bonding and electronic topology remains elusive, preventing the rational design of quantum chiral properties. Here we identify the chiral bonding network responsible for multifold topological fermions by combining synchrotron X-ray diffraction and first-principles calculations on cubic chiral crystals, CoSi and FeSi. Based on the observations of asymmetric valence electron distributions around the transition metals, together with analyses of their bonding to sevenfold-coordinated silicon atoms, we develop a three-dimensional Su-Schrieffer-Heeger model, showing that inter-site hopping on this chiral network creates multifold fermions with doubled topological invariants. Topological features can be switched by reversing the crystalline chirality or tuning electron filling. Our results highlight that implementing strong spin-orbit coupling is not the sole route to realize robust topological phases at elevated temperatures and offer a practical design principle for exploiting chiral topology. Moreover, this real-space framework naturally extends to other elementary excitations or artificial metamaterials, enabling various quantum functionalities through an intuitive approach to chirality engineering. △ Less

Submitted 26 July, 2025; originally announced July 2025.

Comments: 19 pages, 4 figures

Dual-circular Raman optical activity of axial multipolar order

Authors: Hikaru Watanabe, Rikuto Oiwa, Hitoshi Mori, Ryotaro Arita

Abstract: Multipolar order, such as octupolar order, is a key concept in condensed matter physics, particularly in light of elusive hidden orders. However, its experimental identification remains challenging due to the absence of direct coupling to conventional external stimuli. In this study, we propose that dual-circular Raman scattering serves as a probe of multipolar anisotropies. By combining symmetry… ▽ More Multipolar order, such as octupolar order, is a key concept in condensed matter physics, particularly in light of elusive hidden orders. However, its experimental identification remains challenging due to the absence of direct coupling to conventional external stimuli. In this study, we propose that dual-circular Raman scattering serves as a probe of multipolar anisotropies. By combining symmetry analysis with microscopic calculations, we identify that both time-reversal-even ($θ$-even) and time-reversal-odd ($θ$-odd) axial multipolar phases exhibit the sizable Raman optical activity as a direct consequence of multipolar symmetry breaking. The quantitative significance of the proposed response is demonstrated by the first-principles study of pyrite, a prototypical axial octupolar material. Furthermore, we reveal that a multipolar phonon, a three-dimensional and alternating displacement resembling the chiral phonon, plays a vital role in the proposed optical phenomena. Our findings open a pathway for identifying multipolar orders in various materials through dual-circular Raman spectroscopy as a sensitive and versatile probe. △ Less

Submitted 24 March, 2026; v1 submitted 12 July, 2025; originally announced July 2025.

Comments: 9 pages, 4 figures

Symmetry analysis of cross-circular and parallel-circular Raman optical activity

Authors: Hikaru Watanabe, Rikuto Oiwa, Gakuto Kusuno, Takuya Satoh, Ryotaro Arita

Abstract: The Raman scattering regarding the circularly-polarized incident and scattered lights is closely related to the circular activity of a given system. We investigate the symmetry of its activity, called the cross-circular and parallel-circular Raman optical activity. The analysis is systematically performed with the magnetic point groups and indicates that the response allows for a useful diagnosis… ▽ More The Raman scattering regarding the circularly-polarized incident and scattered lights is closely related to the circular activity of a given system. We investigate the symmetry of its activity, called the cross-circular and parallel-circular Raman optical activity. The analysis is systematically performed with the magnetic point groups and indicates that the response allows for a useful diagnosis of the symmetry of materials like chirality and (magneto-)axiality. It is also shown that the Stokes and anti-Stokes processes are related to each other by the conserved antiunitary symmetry for the time-reversal operation and that combined with the mirror reflection. △ Less

Submitted 2 September, 2025; v1 submitted 26 June, 2025; originally announced June 2025.

Comments: 13 pages, 2 figures, 3 tables

High-temperature helical edge states in BiSbTeSe$_2$/graphene van der Waals heterostructure

Authors: Yoichi Tanabe, Ngoc Han Tu, Ming-Chun Jiang, Yi Ling Chiew, Mitsutaka Haruta, Kiyohiro Adachi, David Pomaranski, Ryo Ito, Yuya Shimazaki, Daisuke Hashizume, Xiuzhen Yu, Guang-Yu Guo, Ryotaro Arita, Michihisa Yamamoto

Abstract: Van der Waals heterostructures have been used to tailor atomic layers into various artificial materials through interactions at heterointerfaces. The interplay between the band gap created by the band folding of the interfacial potential and the band inversion driven by enhanced spin-orbit interaction (SOI) through band hybridization enables us to realize a two-dimensional topological insulator (2… ▽ More Van der Waals heterostructures have been used to tailor atomic layers into various artificial materials through interactions at heterointerfaces. The interplay between the band gap created by the band folding of the interfacial potential and the band inversion driven by enhanced spin-orbit interaction (SOI) through band hybridization enables us to realize a two-dimensional topological insulator (2D-TI). Here we report the realization of graphene 2D-TIs by epitaxial growth of three-dimensional topological insulator (3D-TI) BiSbTeSe$_2$ ultrathin films on graphene. By increasing the BiSbTeSe$_2$ thickness from 2 nm to 9 nm to enhance SOI on graphene, the electronic state is altered from the trivial Kekul${é}$ insulator to the 2D-TI. The nonlocal transport reveals the helical edge conduction which survives up to 200 K at maximum. Our graphene 2D-TI is stable, easy to make electrical contacts, and of high quality. It offers various applications including spin-current conversion and platforms for Majorana fermions in junctions to superconductors. △ Less

Submitted 25 June, 2025; originally announced June 2025.

Comments: 31pages, 4 figures, and 7 supporting figures

Dirac charge in antiferromagnetic topological semimetals

Authors: Kohei Hattori, Hikaru Watanabe, Ryotaro Arita

Abstract: Topological node of electronic bands can carry emergent charge degree of freedom such as the Berry curvature monopole of the Weyl semimetals, which results in intriguing transport and optical phenomena. In this study, we discuss the existence of the hidden "Dirac charge" and its detection via the photocurrent response in antiferromagnetic (AFM) Dirac semimetals. In light of the Berry curvature def… ▽ More Topological node of electronic bands can carry emergent charge degree of freedom such as the Berry curvature monopole of the Weyl semimetals, which results in intriguing transport and optical phenomena. In this study, we discuss the existence of the hidden "Dirac charge" and its detection via the photocurrent response in antiferromagnetic (AFM) Dirac semimetals. In light of the Berry curvature defined in the spin and spin-charge-mixed parameter space, we identify Dirac charges as sources or sinks of the Berry curvature in the generalized parameter space. We demonstrate that this Dirac charge can be detected via the photocurrent driven by the spin-charge-coupled motive force. By using real-time simulation, we find that the Dirac charge plays a significant role in the photocurrent generation in AFM Dirac semimetals. This work reveals the hidden property of the Dirac points in AFM Dirac semimetals. △ Less

Submitted 1 July, 2025; v1 submitted 6 May, 2025; originally announced May 2025.

Comments: 8 pages, 3 figures

Journal ref: Phys. Rev. Lett. 136, 046603 (2026)

Symmetry-adapted sample-based quantum diagonalization: Application to lattice model

Authors: Kosuke Nogaki, Steffen Backes, Tomonori Shirakawa, Seiji Yunoki, Ryotaro Arita

Abstract: We present a symmetry-adapted extension of sample-based quantum diagonalization (SQD) that rigorously embeds space-group symmetry into the many-body subspace sampled by quantum hardware. The method is benchmarked on the two-leg ladder Hubbard model using both molecular orbital and momentum bases. Energy convergence is shown to be improved in the momentum basis compared to the molecular orbital bas… ▽ More We present a symmetry-adapted extension of sample-based quantum diagonalization (SQD) that rigorously embeds space-group symmetry into the many-body subspace sampled by quantum hardware. The method is benchmarked on the two-leg ladder Hubbard model using both molecular orbital and momentum bases. Energy convergence is shown to be improved in the momentum basis compared to the molecular orbital basis for both the spin-quintet ground state and the spin-singlet excited state. We clarify the relationship between the compactness of the many-body wave function and the sparsity of the representation matrices of symmetry operations. Furthermore, the enhancement of the superconducting correlation function due to the Coulomb interaction is demonstrated. Our method highlights the importance of symmetry structure in random-sampling quantum simulation of correlated systems △ Less

Submitted 1 May, 2025; originally announced May 2025.

Comments: 10 pages, 4 figures

Report number: RIKEN-iTHEMS-Report-25

Entropy-assisted, long-period stacking of honeycomb layers in an AlB2-type silicide

Authors: Leonie Spitz, Takuya Nomoto, Shunsuke Kitou, Hironori Nakao, Akiko Kikkawa, Sonia Francoual, Yasujiro Taguchi, Ryotaro Arita, Yoshinori Tokura, Taka-hisa Arima, Max Hirschberger

Abstract: Configurational entropy can impact crystallization processes, tipping the scales between structures of nearly equal internal energy. Using alloyed single crystals of Gd2PdSi3 in the AlB2-type structure, we explore the formation of complex layer sequences made from alternating, two-dimensional triangular and honeycomb slabs. A four-period and an eight-period stacking sequence are found to be very c… ▽ More Configurational entropy can impact crystallization processes, tipping the scales between structures of nearly equal internal energy. Using alloyed single crystals of Gd2PdSi3 in the AlB2-type structure, we explore the formation of complex layer sequences made from alternating, two-dimensional triangular and honeycomb slabs. A four-period and an eight-period stacking sequence are found to be very close in internal energy, the latter being favored by entropy associated with covering the full configuration space of interlayer bonds. Possible consequences of polytype formation on magnetism in Gd2PdSi3 are discussed. △ Less

Submitted 24 March, 2025; originally announced March 2025.

Comments: 16 pages, 4 figures

Journal ref: J. Am. Chem. Soc. 144, 37, 16866-16871 (2022)

Perfectly harmonic spin cycloid and multi-$Q$ textures in the Weyl semimetal GdAlSi

Authors: Ryota Nakano, Rinsuke Yamada, Juba Bouaziz, Maurice Colling, Masaki Gen, Kentaro Shoriki, Yoshihiro Okamura, Akiko Kikkawa, Hiroyuki Ohsumi, Yoshikazu Tanaka, Hajime Sagayama, Hironori Nakao, Yasujiro Taguchi, Youtarou Takahashi, Masashi Tokunaga, Taka-hisa Arima, Yoshinori Tokura, Ryotaro Arita, Jan Masell, Satoru Hayami, Max Hirschberger

Abstract: A fundamental question concerns how topological electronic states are influenced by many-body correlations, and magnetic Weyl semimetals represent an important material platform to address this problem. However, the magnetic structures realized in these materials are limited, and in particular, no clear example of an undistorted helimagnetic state has been definitively identified. Here, we report… ▽ More A fundamental question concerns how topological electronic states are influenced by many-body correlations, and magnetic Weyl semimetals represent an important material platform to address this problem. However, the magnetic structures realized in these materials are limited, and in particular, no clear example of an undistorted helimagnetic state has been definitively identified. Here, we report clear evidence of a harmonic helimagnetic cycloid with an incommensurate magnetic propagation vector in the Weyl semimetal GdAlSi via resonant elastic X-ray scattering, including rigorous polarization analysis. This cycloidal structure is consistent with the Dzyaloshinskii-Moriya (DM) interaction prescribed by the polar crystal structure of GdAlSi. Upon applying a magnetic field, the cycloid undergoes a transition to a novel multi-$Q$ state. This field-induced, noncoplanar texture is consistent with our numerical spin model, which incorporates the DM interaction and, crucially, anisotropic exchange. The perfectly harmonic Weyl helimagnet GdAlSi serves as a prototypical platform to study electronic correlation effects in periodically modulated Weyl semimetals. △ Less

Submitted 18 March, 2025; originally announced March 2025.

Comments: 32 pages, 3 main text figures, 5 supplementary figures

Spin Models and Cluster Multipole Method: Application to Kagome Magnets

Authors: Juba Bouaziz, Takuya Nomoto, Ryotaro Arita

Abstract: We present a multi-scale computational approach that combines atomistic spin models with the cluster multipole (CMP) method. The CMP method enables a systematic and accurate generation of complex non-collinear magnetic structures using symmetry-adapted representations. The parameters of the spin model are derived from density functional theory using the magnetic force theorem, with the paramagneti… ▽ More We present a multi-scale computational approach that combines atomistic spin models with the cluster multipole (CMP) method. The CMP method enables a systematic and accurate generation of complex non-collinear magnetic structures using symmetry-adapted representations. The parameters of the spin model are derived from density functional theory using the magnetic force theorem, with the paramagnetic state as a reference. The energy landscape of CMP-generated structures is inspected at the model Hamiltonian level, and sets of low-energy magnetic structures are identified for each material candidate. The inclusion of relativistic antisymmetric and anisotropic pair interactions lifts partially the degeneracy among these most stable structures. To demonstrate the applicability and predictive capability of the method, we apply it to the non-collinear Mn3X and collinear Fe3X (X = Ga, Ge, and Sn) kagome compounds. The computational efficiency of the method in identifying low-energy structures among multiple CMP configurations highlights its potential for high-throughput screening of complex magnets with unknown magnetic order. △ Less

Submitted 5 March, 2025; originally announced March 2025.

Comments: 18 pages

Mass enhancement and metal-nonmetal transition driven by d-f hybridization in perovskites La1-xPrxCuO3

Authors: H. Takahashi, M. Ito, J. Fujioka, M. Ochi, S. Sakai, R. Arita, H. Sagayama, Y. Yamasaki, S. Ishiwata

Abstract: We report the large electron-mass enhancement and the metal to nonmetal transition upon the Pr doping in perovskite-type La1-xPrxCuO3. With increasing the Pr content x around 0.6, the LaCuO3-type three-dimensional structure with trivalent Cu ions changes to the quasi-one-dimensional structure with nearly divalent Cu ions, which accompanies significant changes in the electronic properties. Based on… ▽ More We report the large electron-mass enhancement and the metal to nonmetal transition upon the Pr doping in perovskite-type La1-xPrxCuO3. With increasing the Pr content x around 0.6, the LaCuO3-type three-dimensional structure with trivalent Cu ions changes to the quasi-one-dimensional structure with nearly divalent Cu ions, which accompanies significant changes in the electronic properties. Based on the resistivity, optical conductivity, specific heat measurements and the first-principles calculations, we discuss the formation of a nearly localized nonmetallic state stabilized by the hybridization between Cu 3d, O 2p, and Pr 4f orbitals in the quasi-one-dimensional lattice. The present perovskite-type cuprates offer a unique opportunity to explore novel quantum phases of correlated electrons in low-dimensional lattice, where the spin/charge/orbital degrees of freedom of A- and B-site ions are entangled. △ Less

Submitted 21 February, 2025; originally announced February 2025.

Comments: 5 pages,4 figures

Journal ref: Physical Review B 111, 085153 (2025)

Strong-coupling high-$T_{\rm c}$ superconductivity in doped correlated band insulators

Authors: Yusuke Nomura, Motoharu Kitatani, Shiro Sakai, Ryotaro Arita

Abstract: We explore the superconducting properties of the bilayer Hubbard model, which exhibits a high transition temperature ($T_{\rm c}$) for an $s_{\pm}$ pairing, using a cluster extension of the dynamical mean-field theory. Unlike the single-layer Hubbard model, where the $d$-wave superconductivity emerges by doping the Mott insulator, the parent state of the bilayer system is a correlated band insulat… ▽ More We explore the superconducting properties of the bilayer Hubbard model, which exhibits a high transition temperature ($T_{\rm c}$) for an $s_{\pm}$ pairing, using a cluster extension of the dynamical mean-field theory. Unlike the single-layer Hubbard model, where the $d$-wave superconductivity emerges by doping the Mott insulator, the parent state of the bilayer system is a correlated band insulator. Above $T_{\rm c}$, slight hole (electron) doping introduces a striking dichotomy between electron and hole pockets: the electron (hole) pocket develops a pseudogap while the other becomes a nearly incipient band. We reveal that the superconductivity is driven by kinetic (potential) energy gain in the underdoped (overdoped) region. We also find a very short coherence length, for which we argue the relevance to multi-orbital physics. Our study offers crucial insights into the superconductivity in the bilayer Hubbard model potentially relevant to La$_3$Ni$_2$O$_7$. △ Less

Submitted 27 June, 2025; v1 submitted 20 February, 2025; originally announced February 2025.

Comments: 8 pages including Supplemental Materials, 4 figures

Journal ref: Phys. Rev. B 112, L020504 (2025)

Nonlinear Hall effect driven by spin-charge-coupled motive force

Authors: Kohei Hattori, Hikaru Watanabe, Ryotaro Arita

Abstract: Parity-time-reversal symmetric ($\mathcal{PT}$-symmetric) magnets have garnered much attention due to their spin-charge coupled dynamics enriched by the parity-symmetry breaking. By real-time simulations, we study how localized spin dynamics can affect the nonlinear Hall effect in $\mathcal{PT}$-symmetric magnets. To identify the leading-order term, we derive analytical expressions for the second-… ▽ More Parity-time-reversal symmetric ($\mathcal{PT}$-symmetric) magnets have garnered much attention due to their spin-charge coupled dynamics enriched by the parity-symmetry breaking. By real-time simulations, we study how localized spin dynamics can affect the nonlinear Hall effect in $\mathcal{PT}$-symmetric magnets. To identify the leading-order term, we derive analytical expressions for the second-order optical response and classify the contributions by considering their transformation properties under $\mathcal{PT}$ symmetry. Notably, our results reveal that the sizable contribution is attributed to the mixed dipole effect, which is analogous to the Berry curvature dipole term. △ Less

Submitted 12 May, 2025; v1 submitted 19 January, 2025; originally announced January 2025.

Comments: 36 pages, 8 figures, 4 tables

Journal ref: Phys. Rev. B 111, 174416 (2025)

Symmetry-adapted closest Wannier modeling based on complete multipole basis set

Authors: Rikuto Oiwa, Akane Inda, Satoru Hayami, Takuya Nomoto, Ryotaro Arita, Hiroaki Kusunose

Abstract: We have developed a method to construct a symmetry-adapted Wannier tight-binding model based on the closest Wannier formalism and the symmetry-adapted multipole theory. Since the symmetry properties of the closest Wannier functions are common to those of the original atomic orbitals, symmetry-adapted multipole basis (SAMB) can be defined as the complete orthonormal matrix basis set in the Hilbert… ▽ More We have developed a method to construct a symmetry-adapted Wannier tight-binding model based on the closest Wannier formalism and the symmetry-adapted multipole theory. Since the symmetry properties of the closest Wannier functions are common to those of the original atomic orbitals, symmetry-adapted multipole basis (SAMB) can be defined as the complete orthonormal matrix basis set in the Hilbert space of the closest Wannier functions. Utilizing the completeness and orthonormality of SAMBs, the closest Wannier Hamiltonian can be expressed as a linear combination of SAMBs belonging to the identity irreducible representation, thereby fully restoring the symmetry of the system. Moreover, the linear coefficients of each SAMB (model parameters) related to crystalline electric fields, spin-orbit coupling, and electron hoppings are determined through simple matrix projection without any iterative procedure. Thus, this method allows us to unveil mutual interplay among hidden electronic multipole degrees of freedom in the Hamiltonian and numerically evaluate them. We demonstrate the effectiveness of our method by modeling monolayer graphene under a perpendicular electric field, highlighting its utility in symmetrizing the closest Wannier model, quantifying symmetry breaking, and predicting unusual responses. The method is implemented in the open-source Python library SymClosestWannier, with the codes available on GitHub (https://github.com/CMT-MU/SymClosestWannier). △ Less

Submitted 17 January, 2025; originally announced January 2025.

Comments: 20 pages, 9 figures

Multiferroic collinear antiferromagnet with hidden altermagnetic split

Authors: Jin Matsuda, Hikaru Watanabe, Ryotaro Arita

Abstract: Altermagnets exhibit nonrelativistic spin splitting due to the breaking of time-reversal symmetry and have been garnering significant attention as promising materials for spintronic applications. In contrast, conventional antiferromagnets without spin splitting seem not to have any symmetry breaking and have drawn less attention. However, we show that conventional antiferromagnets with a nonzero p… ▽ More Altermagnets exhibit nonrelativistic spin splitting due to the breaking of time-reversal symmetry and have been garnering significant attention as promising materials for spintronic applications. In contrast, conventional antiferromagnets without spin splitting seem not to have any symmetry breaking and have drawn less attention. However, we show that conventional antiferromagnets with a nonzero propagation vector (Q vector) bring about nontrivial symmetry breakings. The incompatibility between the Q vector and nonsymmorphic symmetry leads to macroscopic symmetry breaking without lifting spin degeneracy. Moreover, the hidden altermagnetic spin splitting in the electronic structure gives rise to various emergent responses. To examine our prediction, we perform first-principles calculations for MnS2 and investigate its multiferroic properties, such as nonlinear transport and optical activity. Our findings reveal unique properties in conventional antiferromagnets, providing another perspective for designing spintronic materials. △ Less

Submitted 6 January, 2025; v1 submitted 28 December, 2024; originally announced December 2024.

Comments: 7 pages, 4 figures, 1 table

Journal ref: Phys. Rev. Lett. 134, 226703 (2025)

Enhancement of the Thermoelectric Figure of Merit in the Dirac Semimetal Cd$_{3}$As$_{2}$ by Band-Structure and -Filling Control

Authors: Markus Kriener, Takashi Koretsune, Ryotaro Arita, Yoshinori Tokura, Yasujiro Taguchi

Abstract: Topological materials attract a considerable research interest because of their characteristic band structure giving rise to various new phenomena in quantum physics. Beside this, they are tempting from a functional materials point of view: Topological materials bear potential for an enhanced thermoelectric efficiency because they possess the required ingredients, such as intermediate carrier conc… ▽ More Topological materials attract a considerable research interest because of their characteristic band structure giving rise to various new phenomena in quantum physics. Beside this, they are tempting from a functional materials point of view: Topological materials bear potential for an enhanced thermoelectric efficiency because they possess the required ingredients, such as intermediate carrier concentrations, large mobilities, heavy elements etc. Against this background, this work reports an enhanced thermoelectric performance of the topological Dirac semimetal Cd$_{3}$As$_{2}$ upon alloying the trivial semiconductor Zn$_{3}$As$_{2}$. This allows to gain fine-tuned control over both the band filling and the band topology in Cd$_{3-x}$Zn$_{x}$As$_{2}$. As a result, the thermoelectric figure of merit exceeds 0.5 around $x = 0.6$ and $x = 1.2$ at elevated temperatures. The former is due to an enhancement of the power factor, while the latter is a consequence of a strong suppression of the thermal conductivity. In addition, in terms of first-principle band structure calculations, the thermopower in this system is theoretically evaluated, which suggests that the topological aspects of the band structure change when traversing $x = 1.2$. △ Less

Submitted 3 December, 2024; originally announced December 2024.

Comments: 11 pages main text + 23 pages supplement

Journal ref: Sci. Technol. Adv. Mater. 25, 2412971 (2024)

Approaches to tunnel magnetoresistance effect with antiferromagnets

Authors: Katsuhiro Tanaka, Takuya Nomoto, Ryotaro Arita

Abstract: The tunnel magnetoresistance (TMR) effect is one of the representative phenomena in spintronics. Ferromagnets, which have a net spin polarization, have been utilized for the TMR effect. Recently, by contrast, the TMR effect with antiferromagnets, which do not possess a macroscopic spin polarization, has been proposed, and also been observed in experiments. In this topical review, we discuss recent… ▽ More The tunnel magnetoresistance (TMR) effect is one of the representative phenomena in spintronics. Ferromagnets, which have a net spin polarization, have been utilized for the TMR effect. Recently, by contrast, the TMR effect with antiferromagnets, which do not possess a macroscopic spin polarization, has been proposed, and also been observed in experiments. In this topical review, we discuss recent developments in the TMR effect, particularly focusing on the TMR effect with antiferromagnets. First, we review how the TMR effect can occur in antiferromagnetic tunnel junctions. The Julliere model, which has been conventionally utilized to grasp the TMR effect with ferromagnets, breaks down for the antiferromagnetic TMR effect. Instead, we see that the momentum dependent spin splitting explains the antiferromagnetic TMR effect. After that, we revisit the TMR effect from viewpoint of the local density of states (LDOS). We particularly focus on the LDOS inside the barrier, and show that the product of the LDOS will qualitatively capture the TMR effect not only in the ferromagnetic tunnel junctions but also in the ferrimagnetic and antiferromagnetic tunnel junctions. This method is expected to work usefully for designing magnetic tunnel junctions. △ Less

Submitted 25 October, 2024; originally announced October 2024.

Comments: 15 pages, 13 Figures. Manuscript for Invited Topical Review in Journal of Physics: Condensed Matter

Journal ref: J. Phys.: Condens. Matter 37, 183003 (2025)

Visualization of spin-orbit entangled 4f electrons in crystalline materials

Authors: Shunsuke Kitou, Kentaro Ueda, Yuiga Nakamura, Kunihisa Sugimoto, Yusuke Nomura, Ryotaro Arita, Yoshinori Tokura, Taka-hisa Arima

Abstract: Lanthanide 4f electrons are strongly influenced by spin-orbit coupling, resulting in well-defined J multiplets, which are further split by the crystalline electric field in condensed matter. While the anisotropy of 4f electrons is closely linked to material properties, direct experimental observation of the 4f electron distribution in real space remains a significant challenge. Here, we present an… ▽ More Lanthanide 4f electrons are strongly influenced by spin-orbit coupling, resulting in well-defined J multiplets, which are further split by the crystalline electric field in condensed matter. While the anisotropy of 4f electrons is closely linked to material properties, direct experimental observation of the 4f electron distribution in real space remains a significant challenge. Here, we present an approach for visualizing the anisotropic distribution of lanthanide 4f electrons in pyrochlore oxides by combining high-photon-energy X-ray diffraction and valence electron density (VED) analysis based on the core differential Fourier synthesis (CDFS) method. The observed VED distributions around the lanthanide site reveal the parameters of the ground-state wavefunction, which roughly agree with point-charge calculations for the trigonal crystal electric field under the LS coupling scheme. This CDFS-based VED observation method not only provides insights into the anisotropic nature of 4f electrons but also opens a pathway for studying the 4f states in a wide range of crystalline materials. △ Less

Submitted 6 October, 2025; v1 submitted 22 October, 2024; originally announced October 2024.

Comments: 11 pages, 3 figures

Journal ref: PNAS USA 122, e2500251122 (2025)

Ab initio study on heavy-fermion behavior in LiV$_2$O$_4$: Role of Hund's coupling and stability

Authors: Steffen Backes, Yusuke Nomura, Ryotaro Arita, Hiroshi Shinaoka

Abstract: LiV$_2$O$_4$ is a member of the so-called $3d$ heavy fermion compounds, with effective electron mass exceeding 60 times the free electron mass, comparable to $4f$ heavy fermion compounds. The origin of the strong electron correlation in combination with its metallic character have been a subject of intense theoretical and experimental discussion, with Kondo-like physics and Mott-physics being sugg… ▽ More LiV$_2$O$_4$ is a member of the so-called $3d$ heavy fermion compounds, with effective electron mass exceeding 60 times the free electron mass, comparable to $4f$ heavy fermion compounds. The origin of the strong electron correlation in combination with its metallic character have been a subject of intense theoretical and experimental discussion, with Kondo-like physics and Mott-physics being suggested as its physical origin. Here we report state-of-the art \textit{ab initio} Density Functional Theory + dynamical mean-field theory calculations for LiV$_2$O$_4$ for the full three orbital V $t_\mathrm{2g}$ manifold, and present temperature-dependent spectral properties. We map out the phase diagram for a representative 3-orbital model system as a function of doping and interaction strength, which indicates that LiV$_2$O$_4$ is located between two orbital-selective Mott phases, giving rise to a robust strongly correlated Hund's metal behavior. At low temperature we find the emergence of a strongly renormalized sharp quasi-particle peak a few meV above the Fermi level of V $a_\mathrm{1g}$ character, in agreement with experimental reports. △ Less

Submitted 11 October, 2024; originally announced October 2024.

Comments: 6 pages with 4 figures, supplemental 2 pages with 3 figures

Report number: RIKEN-iTHEMS-Report-24

Giant Hall effect in a highly conductive frustrated magnet GdCu$_2$

Authors: Kosuke Karube, Yoshichika Ōnuki, Taro Nakajima, Hsiao-Yi Chen, Hiroaki Ishizuka, Motoi Kimata, Takashi Ohhara, Koji Munakata, Takuya Nomoto, Ryotaro Arita, Taka-hisa Arima, Yoshinori Tokura, Yasujiro Taguchi

Abstract: The Hall effect is one of the most fundamental but elusive phenomena in condensed matter physics due to the rich variety of underlying mechanisms. Here we report an exceptionally large Hall effect in a frustrated magnet GdCu$_2$ with high conductivity. The Hall conductivity at the base temperature is as high as 4 x 10$^4$ $Ω^{-1}$cm$^{-1}$ and shows abrupt sign changes under magnetic fields. Remar… ▽ More The Hall effect is one of the most fundamental but elusive phenomena in condensed matter physics due to the rich variety of underlying mechanisms. Here we report an exceptionally large Hall effect in a frustrated magnet GdCu$_2$ with high conductivity. The Hall conductivity at the base temperature is as high as 4 x 10$^4$ $Ω^{-1}$cm$^{-1}$ and shows abrupt sign changes under magnetic fields. Remarkably, the giant Hall effect is rapidly suppressed as the longitudinal conductivity is lowered upon increasing temperature or introducing tiny amount of quenched disorder. Our systematic transport measurements together with neutron scattering measurements and ab initio band calculations indicate that the unusual Hall effect can be understood in terms of spin-splitting induced emergence/disappearance of Fermi pockets as well as skew scattering from spin-chiral cluster fluctuations in a field-polarized state. The present study demonstrates complex interplay among magnetization, spin-dependent electronic structure, and spin fluctuations in producing the giant Hall effect in highly conductive frustrated magnets. △ Less

Submitted 19 December, 2024; v1 submitted 25 September, 2024; originally announced September 2024.

Derivation of low-energy Hamiltonians for heavy-fermion Materials

Authors: E. A. Ghioldi, Zhentao Wang, L. M. Chinellato, Jian-Xin Zhu, Yusuke Nomura, Ryotaro Arita, W. Simeth, M. Janoschek, F. Ronning, C. D. Batista

Abstract: By utilizing a multi-orbital periodic Anderson model with parameters obtained from \textit{ab initio} band structure calculations, combined with degenerate perturbation theory, we derive effective Kondo-Heisenberg and spin Hamiltonians that capture the interaction among the effective magnetic moments. This derivation encompasses fluctuations via both nonmagnetic $4f^0$ and magnetic $4f^2$ virtual… ▽ More By utilizing a multi-orbital periodic Anderson model with parameters obtained from \textit{ab initio} band structure calculations, combined with degenerate perturbation theory, we derive effective Kondo-Heisenberg and spin Hamiltonians that capture the interaction among the effective magnetic moments. This derivation encompasses fluctuations via both nonmagnetic $4f^0$ and magnetic $4f^2$ virtual states, and its accuracy is confirmed through comparison with experimental data obtained from CeIn$_3$. The significant agreement observed between experimental results and theoretical predictions underscores the potential of deriving minimal models from first-principles calculations for achieving a quantitative description of $4f$ materials. Moreover, our microscopic derivation unveils the underlying origin of anisotropy in the exchange interaction between Kramers doublets, shedding light on the conditions under which this anisotropy may be weak compared to the isotropic contribution. △ Less

Submitted 8 November, 2024; v1 submitted 20 August, 2024; originally announced August 2024.

Comments: 30 pages, 16 figures

Generation of Weyl points and a nodal line by magnetization reorientation in Co$_3$Sn$_2$S$_2$

Authors: F. Schilberth, M. -C. Jiang, F. Le Mardelé, L. B. Papp, I. Mohelsky, M. A. Kassem, Y. Tabata, T. Waki, H. Nakamura, G. -Y. Guo, M. Orlita, R. Arita, I. Kézsmárki, S. Bordács

Abstract: Topological magnets exhibit fascinating properties like topologically protected surface states or anomalous transport phenomena. While these properties can be significantly altered by manipulating the magnetic state, the experimental verification of such predictions remains challenging. Here, we demonstrate the efficient magnetic field control of the Weyl semimetallic state of the collinear ferrom… ▽ More Topological magnets exhibit fascinating properties like topologically protected surface states or anomalous transport phenomena. While these properties can be significantly altered by manipulating the magnetic state, the experimental verification of such predictions remains challenging. Here, we demonstrate the efficient magnetic field control of the Weyl semimetallic state of the collinear ferromagnet Co$_3$Sn$_2$S$_2$ by magneto-optical spectroscopy. We resolve a redshift of the nodal loop resonance as the magnetization is rotated into the kagome plane by the magnetic field. Our material-specific theory, capturing the observed field-induced spectral reconstruction, shows the creation of 26 Weyl points for one in-plane magnetization direction and predicts the emergence of a gapless nodal loop for the orthogonal in-plane magnetization orientation. These findings demonstrate that while topological band structures are generally considered robust, breaking underlying crystal symmetries with external fields provides an efficient way to manipulate them, even in collinear magnets. This approach opens exciting avenues to control band topology also in materials with more complex magnetic structures and even to study the interplay of real- and momentum-space topological states, e.g. in skyrmion-lattice systems. △ Less

Submitted 14 May, 2025; v1 submitted 7 August, 2024; originally announced August 2024.

Valley polarization of Landau levels driven by residual strain in the ZrSiS surface band

Authors: Christopher J. Butler, Masayuki Murase, Shunki Sawada, Ming-Chun Jiang, Daisuke Hashizume, Guang-Yu Guo, Ryotaro Arita, Tetsuo Hanaguri, Takao Sasagawa

Abstract: In a multi-valley electronic band structure, lifting of the valley degeneracy is associated with rotational symmetry breaking in the electronic fluid, and may emerge through spontaneous symmetry breaking order, or through a large response to a small external perturbation such as strain. In this work we use scanning tunneling microscopy to investigate an unexpected rotational symmetry breaking in L… ▽ More In a multi-valley electronic band structure, lifting of the valley degeneracy is associated with rotational symmetry breaking in the electronic fluid, and may emerge through spontaneous symmetry breaking order, or through a large response to a small external perturbation such as strain. In this work we use scanning tunneling microscopy to investigate an unexpected rotational symmetry breaking in Landau levels formed in the unusual floating surface band of ZrSiS. We visualize a ubiquitous splitting of Landau levels into valley-polarized sub-levels. We demonstrate methods to measure valley-selective Landau level spectroscopy, to infer unknown Landau level indices, and to precisely measure each valley's Berry phase in a way that is agnostic to the band structure and topology of the system. These techniques allow us to obtain each valley's dispersion curve and infer a rigid valley-dependent contribution to the band energies. Ruling out spontaneous symmetry breaking by establishing the sample-dependence of this valley splitting, we explain the effect in terms of residual strain. A quantitative estimate indicates that uniaxial strain can be measured to a precision of $ \lt 0.025 \% $. The extreme valley-polarization of the Landau levels results from as little as $ \sim 0.1 \% $ strain, and this suggests avenues for manipulation using deliberate strain engineering. △ Less

Submitted 18 February, 2025; v1 submitted 18 July, 2024; originally announced July 2024.

Comments: 13 pages, 9 figures (plus 19 pages, 12 figures)

Journal ref: Physical Review X 15, 011033 (2025)

Topological Hall effect of Skyrmions from First Principles

Authors: Hsiao-Yi Chen, Takuya Nomoto, Max Hirschberger, Ryotaro Arita

Abstract: We formulate a first-principles approach for calculating the topological Hall effect (THE) in magnets with noncollinear nanoscale spin textures. We employ a modeling method to determine the effective magnetic field induced by the spin texture, thereby circumventing the computational challenges associated with superlattice calculations. Based on these results, we construct a Wannier tight-binding H… ▽ More We formulate a first-principles approach for calculating the topological Hall effect (THE) in magnets with noncollinear nanoscale spin textures. We employ a modeling method to determine the effective magnetic field induced by the spin texture, thereby circumventing the computational challenges associated with superlattice calculations. Based on these results, we construct a Wannier tight-binding Hamiltonian to characterize the electronic states and calculate the Hall conductivity. Applying this approach to the skyrmion material $\rm Gd_2PdSi_3$ shows good agreement with experimental data. Our analysis in momentum space further reveals that the dominant contribution to the THE arises from the crossing points between the folded bands along high-symmetry lines in the Brillouin zone. This work advances numerical techniques for simulating general magnetic system, examplified by but not restricted to skyrmion lattice, and its result offering insights into the complex interplay between spin textures and electronic transport. △ Less

Submitted 8 July, 2024; originally announced July 2024.

Comments: 13 pages, 9 figures

Electronic band structure from quasiparticle interference and Landau quantization in WTe$_2$

Authors: Raquel Sánchez-Barquilla, Francisco Martín Vega, Alberto M. Ruiz, Na Hyun Jo, Edwin Herrera, José J. Baldoví, Masayuki Ochi, Ryotaro Arita, Sergey L. Bud'ko, Paul C. Canfield, Isabel Guillamón, Hermann Suderow

Abstract: WTe$_2$ stands out as a semimetal presenting Fermi level quantum oscillations in most measured quantities under magnetic fields. However, the electronic band structure above and below the Fermi level has not been explored completely. Here we study the electronic band structure of WTe$_2$ by quasiparticle interference with Scanning Tunneling Microscopy (STM) and observe, with the support of Density… ▽ More WTe$_2$ stands out as a semimetal presenting Fermi level quantum oscillations in most measured quantities under magnetic fields. However, the electronic band structure above and below the Fermi level has not been explored completely. Here we study the electronic band structure of WTe$_2$ by quasiparticle interference with Scanning Tunneling Microscopy (STM) and observe, with the support of Density Functional Theory (DFT), the electron and hole bands around the Fermi level. We also report on the observation of Landau quantization in atomically resolved measurements and discuss the possible connection with band structure calculations. △ Less

Submitted 6 October, 2025; v1 submitted 22 May, 2024; originally announced May 2024.

Comments: 18 pages, 10 figures

Journal ref: Phys. Rev. B 112, 165401 (2025)

Ab initio study on magnetism suppression, anharmonicity, rattling mode and superconductivity in Sc$_6M$Te$_2$ ($M$=Fe, Co, Ni)

Authors: Ming-Chun Jiang, Ryota Masuki, Guang-Yu Guo, Ryotaro Arita

Abstract: We perform a systematic ab initio study on phonon-mediated superconductivity in the transition-metal-based superconductors Sc$_6M$Te$_2$ ($M$ = Fe, Co, Ni). Firstly, our charge analysis reveals significant electron transfer from Sc to $M$ due to the substantial difference in the electronegativity, filling the 3$d$ orbitals of $M$ and suppressing magnetic instability. Secondly, we show that Sc$_6$F… ▽ More We perform a systematic ab initio study on phonon-mediated superconductivity in the transition-metal-based superconductors Sc$_6M$Te$_2$ ($M$ = Fe, Co, Ni). Firstly, our charge analysis reveals significant electron transfer from Sc to $M$ due to the substantial difference in the electronegativity, filling the 3$d$ orbitals of $M$ and suppressing magnetic instability. Secondly, we show that Sc$_6$FeTe$_2$ exhibits strong lattice anharmonicity. Moreover, for $M =$ Fe and Co, we find low-frequency soft phonon bands of $M$ which can be interpreted as "rattling phonons" in the framework formed by Sc. While not observed in the case of $M=$ Ni, the rattling phonons give rise to a prominent peak or plateau in the Eliashberg spectral function and enhance the pairing instability. By reproducing the experimental trend of superconducting transition temperatures, our study underscores the potential of designing phonon-mediated superconductors by strategically combining non-superconducting and magnetic transition-metal elements. △ Less

Submitted 17 May, 2024; originally announced May 2024.

Comments: 13 pages, 10 figures

Journal ref: Phys. Rev. B 110, 104505 (2024)