Showing 1–50 of 66 results for author: Lee, K -

Anomalous Behavior of the Ni$^{1+}$ moment and interstitial band in bi-infinite-layered La$_3$Ni$_2$O$_5$F

Authors: Young-Joon Song, W. E. Pickett, K. -W. Lee

Abstract: The discovery of superconductivity in hole-doped Ni$^{1+}$ systems with "infinite layer" NiO$_2$ square-lattices analogous to the Cu$^{2+}$ CaCuO$_2$ cuprate has renewed conflicting pictures of the Cu$^{2+}$$-$Ni$^{1+}$ similarity or distinction. Recent synthesis of formal Ni$^{1+}$ La$_3$Ni$_{2}$O$_{5}$F with two infinite NiO$_{2}$ layers per cell provides a novel member of this class. First prin… ▽ More The discovery of superconductivity in hole-doped Ni$^{1+}$ systems with "infinite layer" NiO$_2$ square-lattices analogous to the Cu$^{2+}$ CaCuO$_2$ cuprate has renewed conflicting pictures of the Cu$^{2+}$$-$Ni$^{1+}$ similarity or distinction. Recent synthesis of formal Ni$^{1+}$ La$_3$Ni$_{2}$O$_{5}$F with two infinite NiO$_{2}$ layers per cell provides a novel member of this class. First principles density functional theory studies reveal an interstitial density derived single band $E^*$ in three layers unrelated to any atom, which provides self-doping to a Ni$^{1.09+}$ ion.The blocking La(O/F)La provides isolation of the NiO$_2$ bilayer and an interstitial $E^*$ density to strictly two-dimensional electronic and magnetic systems. Calculations of magnetic tendencies reveals behavior unlike previous nickelates, including vanishing susceptibility up to a large magnetic field. Two dimensional fluctuations and self-doping away from half-filling can account for the lack of observation of a magnetic transition. △ Less

Submitted 27 June, 2026; originally announced June 2026.

Comments: 24 pages, 4 embedded figures

Dichotomous electronic system in a bilayer Ni$^{1+}$ nickelate

Authors: Young-Joon Song, K. -W. Lee, W. E. Pickett

Abstract: "Infinite layer" nickelates (ILNs) ${\cal R}$NiO$_2$ (${\cal R}$=rare earth), having empty apical O sites, become superconducting upon hole doping, stimulating research into the related sequence Nd$_{n+1}$Ni$^{+p}_n$O$_{2n+2}$, formal charge state $p$=1+$\frac{1}{n}$, $n$=2,3,4,...., with the $n$=5 member being found to be superconducting. The two layer system La$_3$Ni$_2$O$_{7-δ}$, with $δ$=0,… ▽ More "Infinite layer" nickelates (ILNs) ${\cal R}$NiO$_2$ (${\cal R}$=rare earth), having empty apical O sites, become superconducting upon hole doping, stimulating research into the related sequence Nd$_{n+1}$Ni$^{+p}_n$O$_{2n+2}$, formal charge state $p$=1+$\frac{1}{n}$, $n$=2,3,4,...., with the $n$=5 member being found to be superconducting. The two layer system La$_3$Ni$_2$O$_{7-δ}$, with $δ$=0,$\frac{1}{2}$,1 ($p$=2.5,2,1.5) approaches the peak in the nickelate superconducting dome but shows no superconductivity. Newly reported La$_3$Ni$_2$O$_5$F reaches the Ni$^{1+}$ goal while, as we show, introducing a partially occupied electron band $E^*$, based on an interstitial density that extends over the three open "apical" layers and leads to a single cylindrical electron Fermi surface giving self-doping. The commonly inert Ni $d_{xz},d_{yz}$ orbitals partner with interstitial $E^*$ to provide an incipient non-analytic Dirac point, with the critical point being reachable by pressure or further F insertion. The $E^*$ electron cylinder and the conventional Ni $dpσ$ hole carriers combine to provide a two-fluid dichotomy of hole and electron quasiparticles, affecting normal state properties that should verify the dichotomous aspect of transport. △ Less

Submitted 27 August, 2026; v1 submitted 9 June, 2026; originally announced June 2026.

Comments: 7 pages and 4 embedded figures

Bond-Length-Driven Magnetic Transition in Quasi-One-Dimensional CrSb$X_3$ ($X$=S, Se)

Authors: Kang Lee, Hong-Suk Choi, K. -W. Lee

Abstract: Using {\it ab initio} calculations, we investigate the magnetic ground states of quasi-one-dimensional insulating CrSb$X_3$ ($X$ = S, Se) with infinite double-rutile chains. Within conventional band theory, without explicit Coulomb correlations ($U$), we obtain band gaps in close agreement with experiment. Remarkably, we find that the magnetic order is highly sensitive to the Cr-Cr bond length… ▽ More Using {\it ab initio} calculations, we investigate the magnetic ground states of quasi-one-dimensional insulating CrSb$X_3$ ($X$ = S, Se) with infinite double-rutile chains. Within conventional band theory, without explicit Coulomb correlations ($U$), we obtain band gaps in close agreement with experiment. Remarkably, we find that the magnetic order is highly sensitive to the Cr-Cr bond length $d_{\rm Cr-Cr}$: increasing the bond length induces a transition from antiferromagnetic to ferromagnetic order at a critical distance $d^c_{\rm Cr-Cr} \approx 3.53 (\pm 0.05)$ Å. Accordingly, CrSbS$_3$ lies near the transition boundary, whereas CrSbSe$_3$ is robustly ferromagnetic, in good agreement with experiment. Analysis of the exchange interactions reveals that the first-order phase transition is dominated by a sign reversal of the intrachain nearest-neighbor superexchange $J_1$ mediated by chalcogen ions, while the intrachain direct exchange $J_2$ remains ferromagnetic and changes only gradually. This behavior reflects an emergent Bethe-Slater-like behavior driven by competing exchange pathways in a quasi-1D transition-metal system, where the competition between $J_1$ and $J_2$ dictates the magnetic ground state. Besides, the electronic structures of the ground states of each compound are investigated. △ Less

Submitted 16 July, 2026; v1 submitted 2 April, 2026; originally announced April 2026.

Comments: 13 pages

Journal ref: J. Phys.: Condens. Matter 38, 285802 (2026)

Altermagnetism and Weak Magnetism in the Insulating Distorted Perovskite Antiferromagnet NaOsO$_3$

Authors: Hong-Suk Choi, M. -C. Jung, K. -H. Ahn, W. E. Pickett, K. -W. Lee

Abstract: The GdFeO$_3$-type perovskite antiferromagnet NaOsO$_3$, calculated here to be altermagnetic for all three typical collinear antiferromagnetic orders, was suggested early on to be a Slater-type insulator, due in large part to its continuous metal-insulator transition and its small energy gap. Below the Néel temperature, the gap opens along with ``weak magnetism'', accompanied by a sharp change in… ▽ More The GdFeO$_3$-type perovskite antiferromagnet NaOsO$_3$, calculated here to be altermagnetic for all three typical collinear antiferromagnetic orders, was suggested early on to be a Slater-type insulator, due in large part to its continuous metal-insulator transition and its small energy gap. Below the Néel temperature, the gap opens along with ``weak magnetism'', accompanied by a sharp change in the magnetic susceptibility and resistivity. Without explicit correlation in the band structure calculation, and neglecting spin-orbit coupling (SOC), already a gap opens. Inclusion of a modest on-site Coulomb repulsion ($U\sim$1 eV) is sufficient to eliminate a SOC-induced small band overlap, opening a gap similar to the experimentally observed gap of around 100 meV. Combined evidence supports the viewpoint that NaOsO$_3$ lies in an unusual crossover region between Slater and Mott insulator. The unreported altermagnetism in NaOsO$_3$ is demonstrated and its consequences are considered. The origin of the very weak magnetism has been investigated using a combination of {\it ab initio} calculations and symmetry analysis of the magnetic space group, confirming the origin lying in the Dzyaloshinskii-Moriya SOC buttressed by altermagnetic order. After determining the easy axis, our calculation leads to an Os spin canting angle of about 3$^{\circ}$, accounting for the observed weak magnetism and sharp change in the susceptibility. The altermagnetism spin-split bands (up to $\sim$100 meV) are accompanied by a chiral-split magnon spectrum in both acoustic and optical modes in the THz range, and lead to significant anomalous Hall conductivity upon hole doping. △ Less

Submitted 10 December, 2025; v1 submitted 22 July, 2025; originally announced July 2025.

Comments: 16 pages with supplementary information

Journal ref: Phys. Rev. Materials 9, 124405 (2025)

A $d^8$ anti-Hund's Singlet Insulator in an Infinite-layer Nickelate

Authors: Hyo-Sun Jin, W. E. Pickett, K. -W. Lee

Abstract: The status of nickelate superconductors in relation to cuprate high temperature superconductors is one of the concepts being discussed in high temperature superconductivity in correlated transition metal oxides. New additions to the class of infinite layer nickelates can provide essential input relating to connections or distinctions. A recently synthesized compound \bnoas, which contains isolated… ▽ More The status of nickelate superconductors in relation to cuprate high temperature superconductors is one of the concepts being discussed in high temperature superconductivity in correlated transition metal oxides. New additions to the class of infinite layer nickelates can provide essential input relating to connections or distinctions. A recently synthesized compound \bnoas, which contains isolated `infinite layer' NiO$_2$ planes, may lead to new insights. Our investigations have discovered that, at density functional theory mean field level, the ground state consists of an unusual $e_g$ singlet on the Ni$^{2+}$ ion arising from large but separate Mott insulating gaps in both $e_g$ orbitals, but with different, anti-Hund's, spin directions of their moments. This textured singlet incorporates at the least new physics, and potentially a new platform for nickelate superconductivity, which might be of an unconventional form for transition metal oxides due to the unconventional undoped state. We include in this paper a comparison of electronic structure parameters of Ba$_2$NiO$_2$(AgSe)$_2$ with a better characterized infinite layer nickelate LaNiO$_2$. We provide more analysis of the $d^8$ anti-Hund's singlet that emerges in this compound, and consider a minimally correlated wavefunction for this singlet in an itinerant background, and begin discussion of excitations -- real or virtual -- that may figure into new electronic phases. △ Less

Submitted 12 April, 2022; v1 submitted 28 December, 2021; originally announced December 2021.

Comments: 11 pages, 8 figures

Journal ref: J. Phys. Materials 5, 024008 (2022)

Two-band Conduction and Nesting Instabilities in Superconducting Ba$_2$CuO$_{3+δ}$: a First Principles Study

Authors: Hyo-Sun Jin, W. E. Pickett, K. -W. Lee

Abstract: First principles investigations of the high temperature superconducting system Ba$_2$CuO$_{3+δ}$, recently discovered at $δ\approx0.2$ at $T_c=70$ K, are applied to demonstrate the effects of oxygen ordering on the electronic and magnetic properties. The observed `highly over-doped' superconducting phase displays stretched Cu-planar oxygen O$_{\rm P}$ distances and anomalously shortened Cu-apical… ▽ More First principles investigations of the high temperature superconducting system Ba$_2$CuO$_{3+δ}$, recently discovered at $δ\approx0.2$ at $T_c=70$ K, are applied to demonstrate the effects of oxygen ordering on the electronic and magnetic properties. The observed `highly over-doped' superconducting phase displays stretched Cu-planar oxygen O$_{\rm P}$ distances and anomalously shortened Cu-apical O$_{\rm A}$ separations compared with other cuprates. The stoichiometric system $δ=0$, with its strongly one-dimensional (1D) Cu-O$_{\rm P}$ chain structure, when nonmagnetic shows 1D Fermi surfaces that lead, within density functional theory, to antiferromagnetic Cu-O$_{\rm P}$ chains (a spin-Peierls instability). Accounting for 1D fluctuations and small interchain coupling according to the theory of Schulz indicates this system, like Sr$_2$CuO$_3$, is near the 1D Luttinger-liquid quantum critical phase. The unusual Cu-O bond lengths per se have limited effects on other properties for $δ$=0. We find that a `doubled bilayer' structure of alternating Cu-O$_{\rm P}$ chains and wide rung Cu$_3$O$_4$ ladders is the energetically preferred one of three possibilities where the additional oxygen ions bridge Cu-O$_{\rm P}$ chains in the superconducting phase $δ=1/4$. Nominal formal valences of the three Cu sites are discussed. The six-fold (octahedral) site is the most highly oxidized, accepting somewhat more holes in the $d_{z^2}$ orbital than in the $d_{x^2-y^2}$ orbital. The implication is that two-band physics is involved in the pairing mechanism and the superconducting carriers. The Fermi surfaces of this metallic bilayer structure show both 1D and 2D strong (incipient) nesting instabilities, possibly accounting for the lack of clean single-phase samples based on this structure and suggesting importance for the pairing mechanism. △ Less

Submitted 30 August, 2021; v1 submitted 15 April, 2021; originally announced April 2021.

Comments: 13 pages

Journal ref: Phys. Rev. B 104, 054516 (2021)

Symmetry-protected Spinful Magnetic Weyl Nodal Loops and Multi-Weyl Nodes in $5d^n$ Cubic Double Perovskites $(n=1,2)$

Authors: Young-Joon Song, K. -W. Lee

Abstract: Using both an effective three-band model and {\it ab initio} calculations, we have investigated various topological features in the cubic ferromagnetic $5d^{1,2}$ systems showing large spin-orbit coupling (SOC): Ba$_2$NaOsO$_6$, Sr$_2$SrOsO$_6$, and Ba$_2$$B$ReO$_6$ ($B$= Mg, Zn). In the presence of time-reversal symmetry (${\cal T}$), spinless Dirac nodal loops linked to each other at the $W$ poi… ▽ More Using both an effective three-band model and {\it ab initio} calculations, we have investigated various topological features in the cubic ferromagnetic $5d^{1,2}$ systems showing large spin-orbit coupling (SOC): Ba$_2$NaOsO$_6$, Sr$_2$SrOsO$_6$, and Ba$_2$$B$ReO$_6$ ($B$= Mg, Zn). In the presence of time-reversal symmetry (${\cal T}$), spinless Dirac nodal loops linked to each other at the $W$ points appear in the mirror planes. Remarkably, breaking ${\cal T}$ leads to spinful magnetic Weyl nodal loops (MWNLs) that are robust even at large SOC and correlation strength $U$ variation due to the combination of mirror symmetry and broken ${\cal T}$. Additionally, there are two types of magnetic Weyl points with chiral charges $|χ|=1, 2$ along the $C_{4v}$ symmetry line, and another type-II MWNL encircling the zone center, that are dependent on $U$. Furthermore, the ferromagnetic Ba$_2$ZnReO$_6$ is an ideal half semimetal with MWNLs and magnetic Weyl nodes at the Fermi level without the interference of topologically trivial bulk states. These systems give rise to a remarkably large anomalous Hall conductivity $σ_{xy}$ of up to 1160 ($Ω$cm)$^{-1}$. Our findings may apply widely for $t_{2g}$ systems with cubic (or slightly distorted) fcc-like structures. △ Less

Submitted 27 July, 2020; v1 submitted 9 July, 2020; originally announced July 2020.

Comments: 10 pages with 9 embedded figures (mirror corrections)

Journal ref: Phys. Rev. B 102, 035155 (2020)

Proposed ordering of textured spin singlets in a bulk infinite layer nickelate

Authors: Hyo-Sun Jin, W. E. Pickett, K. -W. Lee

Abstract: The infinite-layer structure nickelate Ba$_2$NiO$_2$(AgSe)$_2$ (BNOAS) with $d^8$ Ni ions and a peculiar susceptibility $χ(T)$ is studied with correlated density functional methods. The overriding feature of the calculations is violation of Hund's rule coupled with complete but unconventional spin-orbital polarization, leading to an unexpected low spin $^1B_1$, "off-diagonal singlet" (ODS) texture… ▽ More The infinite-layer structure nickelate Ba$_2$NiO$_2$(AgSe)$_2$ (BNOAS) with $d^8$ Ni ions and a peculiar susceptibility $χ(T)$ is studied with correlated density functional methods. The overriding feature of the calculations is violation of Hund's rule coupled with complete but unconventional spin-orbital polarization, leading to an unexpected low spin $^1B_1$, "off-diagonal singlet" (ODS) textured by an internal orbital structure of compensating $d_{x^2-y^2}^{\uparrow}$ and $d_{z^2}^{\downarrow}$ spins. This unconventional configuration has lower energy than conventional high-spin or low-spin alternatives. An electronic transition is obtained at a critical Ni-O separation $d_c^{Ni-O}=$2.03 Å, above which Ni becomes magnetic in square planar NiO$_2$ compounds. We propose scenarios for the signature of magnetic reconstruction in $χ(T)$ at $T_{m}$=130 K without any Curie-Weiss background (no moment) that invoke ordering of Ni $d^8$ moieties that are largely this generalized Kondo singlet. The underlying physics of this system is modeled by a Kondo sieve model (2D Kondo necklace) of a "Kondo" $d_{z^2}$ spin on each site, coupled to a $d_{x^2-y^2}$ spin that is itself strongly coupled to neighboring like-spins within the layer. The observed magnetic order places BNOAS below the quantum critical point of the Kondo sieve model, providing a realization of the previously unreported long-range ordered near-singlet weak antiferromagnetic phase. We propose electron doping experiments that would drive the system toward a $d^{9-δ}$ configuration and possible superconductivity with similarity to the recently reported Ba$_2$CuO$_{3.2}$ that superconducts at 73 K. △ Less

Submitted 12 August, 2020; v1 submitted 6 July, 2020; originally announced July 2020.

Comments: 12 pages (minor corrections)

Journal ref: Phys. Rev. Research 2, 033197 (2020)

Fluctuation-frustrated flat band instabilities in NdNiO2

Authors: Mi-Young Choi, W. E. Pickett, K. -W. Lee

Abstract: The discovery that Nd$_{1-x}$Sr$_x$NiO$_2$, with the CaCuO$_2$ infinite-layer structure, superconducts up to 15 K around the hole-doping level $x$=0.2 raises the crucial question of its fundamental electronic and magnetic processes. The unexplained basic feature that we address is that, for $x$=0 and as opposed to strongly antiferromagnetic (AFM) CaCuO$_2$, NdNiO$_2$ with the same structure and fo… ▽ More The discovery that Nd$_{1-x}$Sr$_x$NiO$_2$, with the CaCuO$_2$ infinite-layer structure, superconducts up to 15 K around the hole-doping level $x$=0.2 raises the crucial question of its fundamental electronic and magnetic processes. The unexplained basic feature that we address is that, for $x$=0 and as opposed to strongly antiferromagnetic (AFM) CaCuO$_2$, NdNiO$_2$ with the same structure and formal $d^9$ configuration does not undergo AFM order. We study this issue not in the conventional manner, as energetically unfavored or as frustrated magnetic order, but as an instability of the AFM phase itself. We are able to obtain the static AFM ordered state, but find that a flat-band, one-dimensional-like van Hove singularity (vHs) is pinned to the Fermi level. This situation is unusual in a non-half-filled, effectively two-band system. The vHs makes the AFM phase unstable to spin-density disproportionation, breathing and half-breathing lattice distortions, and (innate or parasitic) charge-density disproportionation. These flat-band instabilities, distant relatives of single band cuprate models, thereby inhibit but do not eliminate incipient AFM tendencies at low temperature. The primary feature is that a pair of active bands ($d_{x^2-y^2}$, $d_{z^2})$ eliminate half-filled physics and, due to instabilities, preclude the AFM phase seen in CaCuO$_2$. This strongly AFM correlated, conducting spin-liquid phase with strong participation of the Ni $d_{z^2}$ orbital, forms the platform for superconductivity in NdNiO$_2$. △ Less

Submitted 21 September, 2020; v1 submitted 6 May, 2020; originally announced May 2020.

Comments: 8 pages

Journal ref: Phys. Rev. Research 2, 033445 (2020)

Role of $4f$ states in infinite-layer NdNiO$_2$

Authors: Mi-Young Choi, K. -W. Lee, W. E. Pickett

Abstract: Atomic $4f$ states have been found to be essential players in the physical behavior of lanthanide compounds, at the Fermi level $E_F$ as in the proposed topological Kondo insulator SmB$_6$, or further away as in the magnetic superconductor system ${\cal R}$Ni$_2$B$_2$C (${\cal R}$=rare earth ion) and in Y$_{1-x}$Pr$_x$Ba$_2$Cu$_3$O$_7$, where the $4f$ shell of Pr has a devastating effect on superc… ▽ More Atomic $4f$ states have been found to be essential players in the physical behavior of lanthanide compounds, at the Fermi level $E_F$ as in the proposed topological Kondo insulator SmB$_6$, or further away as in the magnetic superconductor system ${\cal R}$Ni$_2$B$_2$C (${\cal R}$=rare earth ion) and in Y$_{1-x}$Pr$_x$Ba$_2$Cu$_3$O$_7$, where the $4f$ shell of Pr has a devastating effect on superconductivity. In hole-doped ${\cal R}$NiO$_2$, the ${\cal R}$=Nd member is found to be superconducting while ${\cal R}$=La is not, in spite of the calculated electronic structures being nearly identical. We report first principles results that indicate that the Nd $4f$ moment affects states at $E_F$ in infinite-layer NdNiO$_2$, an effect that will not occur for LaNiO$_2$. Treating 20% hole-doping in the virtual crystal approach indicates that 0.15 holes empty the $Γ$-centered Nd-derived electron pocket while leaving the other electron pocket unchanged; hence Ni only absorbs 0.05 holes; the La counterpart would behave similarly. However, coupling of $4f$ states to the electron pockets at $E_F$ arises through the Nd intra-atomic $4f-5d$ exchange coupling $K\approx 0.5$ eV and is ferromagnetic (FM), i.e. anti-Kondo, in sign. This interaction causes spin-disorder broadening of the electron pockets and should be included in models of the normal and superconducting states of Nd$_{0.8}$Sr$_{0.2}$NiO$_2$ The Ni moments differ by 0.2$μ_B$ for FM and antiferromagnetic alignment (the latter are larger), reflecting some itineracy and indicating that Heisenberg coupling of the moments may not provide a quantitative modeling of Ni-Ni exchange coupling. △ Less

Submitted 12 January, 2020; v1 submitted 7 November, 2019; originally announced November 2019.

Comments: 13 pages with Supplemental Material

Journal ref: Phys. Rev. B 101, 020503 (2020)

Critical transport and vortex dynamics in a thin atomic Josephson junction

Authors: K. Xhani, E. Neri, L. Galantucci, F. Scazza, A. Burchianti, K. -L. Lee, C. F. Barenghi, A. Trombettoni, M. Inguscio, M. Zaccanti, G. Roati, N. P. Proukakis

Abstract: We study the onset of dissipation in an atomic Josephson junction between Fermi superfluids in the molecular Bose-Einstein condensation limit of strong attraction. Our simulations identify the critical population imbalance and the maximum Josephson current delimiting dissipationless and dissipative transport, in quantitative agreement with recent experiments. We unambiguously link dissipation to v… ▽ More We study the onset of dissipation in an atomic Josephson junction between Fermi superfluids in the molecular Bose-Einstein condensation limit of strong attraction. Our simulations identify the critical population imbalance and the maximum Josephson current delimiting dissipationless and dissipative transport, in quantitative agreement with recent experiments. We unambiguously link dissipation to vortex ring nucleation and dynamics, demonstrating that quantum phase slips are responsible for the observed resistive current. Our work directly connects microscopic features with macroscopic dissipative transport, providing a comprehensive description of vortex ring dynamics in three-dimensional inhomogeneous constricted superfluids at zero and finite temperatures. △ Less

Submitted 6 January, 2020; v1 submitted 21 May, 2019; originally announced May 2019.

Comments: To be published in PRL

Journal ref: Phys. Rev. Lett. 124, 045301 (2020)

Charge and Orbital Orderings, and Frustration in Quasi-one-dimensional Ferrimagnetic Insulator $β$-V$_2$O(PO$_4$)

Authors: Seo-Jin Kim, K. -W. Lee

Abstract: Using ab initio calculations based on the correlated band theory, we have investigated the quasi-one-dimensional chain system $β$-V$_2$O(PO$_4$), showing both charge and spin orderings. Even in the uncorrelated region, the pure transition from the tetragonal to the monoclinic structure leads to a sizable charge difference between the two types of V ions, regardless of magnetic orders. In the ferri… ▽ More Using ab initio calculations based on the correlated band theory, we have investigated the quasi-one-dimensional chain system $β$-V$_2$O(PO$_4$), showing both charge and spin orderings. Even in the uncorrelated region, the pure transition from the tetragonal to the monoclinic structure leads to a sizable charge difference between the two types of V ions, regardless of magnetic orders. In the ferrimagnetic phase, inclusion of the on-site Coulomb repulsion $U$ leads to a full orbital-polarization of V1 ($t_{2g}^{3\uparrow}$, $S=\frac{3}{2}$) and V2 ($a_{1g}^{1\downarrow}e_g^{\prime{1\downarrow}}$, $S=1$) above $U^c_{eff}\approx3.5$ eV, leading to local spin moments of 2.30 and --1.54 $μ_B$, respectively, with small orbital moments of several hundredth $μ_B$. So, the net moment is nearly 1 $μ_B$ per formula unit, which is about 2--3 times larger than the experimental value. Our results show significant variations, strongly depending on the strength of $U_{eff}$, in energy differences between various magnetic states as well as a small magnetic anisotropy. These results suggest that the substantial difference between the calculated and experimental moments is attributed to quantum fluctuation of the pyrochlore-like weakly linked V$_4$ tetrahedral structure. Our findings are expected to provide a good platform to investigate the interplay among the charge-, spin-, and lattice-degrees of freedom, and geometrical frustration. △ Less

Submitted 27 February, 2019; originally announced February 2019.

Comments: 8 pages

Noncentrosymmetric compensated half-metal hosting pure spin Weyl nodes, triple nodal points, nodal loops, and nexus fermions

Authors: Hyo-Sun Jin, Young-Joon Song, W. E. Pickett, K. -W. Lee

Abstract: Materials containing multiple topological characteristics become more exotic when combined with noncentrosymmetric crystal structures and unusual magnetic phases such as the compensated half-metal state, which is gapped in one spin direction and conducting in the other. First principles calculations reveal these multiple topological features in the compensated half-metal Cr$_2$CoAl having neither… ▽ More Materials containing multiple topological characteristics become more exotic when combined with noncentrosymmetric crystal structures and unusual magnetic phases such as the compensated half-metal state, which is gapped in one spin direction and conducting in the other. First principles calculations reveal these multiple topological features in the compensated half-metal Cr$_2$CoAl having neither time-reversal nor inversion symmetries. In the absence of (minor) spin-orbit coupling (SOC), there are (1) a total of twelve pairs of magnetic Weyl points, (2) three distinct sets of triple nodal points near the Fermi level that are (3) interconnected with six symmetry related nodal lines. This combination gives rise to fully spin polarized nexus fermions, in a system with broken time-reversal symmetry but negligible macroscopic magnetic field. The observed high Curie temperature of 750 K and calculated SOC hybridization mixing of several meV should make these nexus fermions readily measurable. Unlike topological features discussed for other Heuslers which emphasize their strong ferromagnetism, this compensated half-metal is impervious to typical magnetic fields, thus providing a complementary set of experimental phenomena. Making use of the soft calculated magnetic state, large magnetic fields can be used to rotate the direction of magnetism, during which certain topological features will evolve. Our results suggest that these features may be common in inverse-Heusler systems, particularly the isostructural and isovalent Ga and In analogs. △ Less

Submitted 1 February, 2019; v1 submitted 13 December, 2018; originally announced December 2018.

Comments: 10 pages, 8 figures (Typos are corrected.)

Journal ref: Phys. Rev. Materials 3, 021201 (2019)

Laser-induced antiferromagnetic-like resonance in amorphous ferrimagnets

Authors: S. Mizukami, Y. Sasaki, D. -K. Lee, H. Yoshikawa, A. Tsukamoto, K. -J. Lee, T. Ono

Abstract: The magnetization dynamics for ferrimagnets at the angular momentum compensation temperature T_A is believed to be analogous to that for antiferromagnets. We investigated the pulsed-laser-induced magnetization dynamics in amorphous rare-earth transition-metal ferrimagnet films with a T_A just above room temperature. For a low pulse fluence, the magnetization precession frequency decreases as the a… ▽ More The magnetization dynamics for ferrimagnets at the angular momentum compensation temperature T_A is believed to be analogous to that for antiferromagnets. We investigated the pulsed-laser-induced magnetization dynamics in amorphous rare-earth transition-metal ferrimagnet films with a T_A just above room temperature. For a low pulse fluence, the magnetization precession frequency decreases as the applied magnetic field increases, whereas for a higher pulse fluence, it increases as the applied field increases. The result was well explained by the left-handed and right-handed precession modes of the antiferromagnetic-like resonance at temperatures below and above T_A, respectively, and the data were in agreement with the theoretical simulation. The study demonstrated the experimental route to achieving antiferromagnetic resonance in ferrimagnets using a pulsed laser. △ Less

Submitted 16 August, 2018; originally announced August 2018.

Comments: 4 Figures

Coexistence of Triple Nodal Points, Nodal Links, and Unusual Flat Bands in intermetallic ${\cal A}$Pd$_3$ (${\cal A}$=Pb, Sn)

Authors: Kyo-Hoon Ahn, W. E. Pickett, K. -W. Lee

Abstract: We investigate the electronic structure and several properties, and topological character, of the cubic time-reversal invariant intermetallic compounds PbPd$_3$ and SnPd$_3$ using density functional theory based methods. These compounds have a dispersionless band along the $Γ-X$ line, forming the top of the Pd $4d$ bands and lying within a few meV of the Fermi level $E_F$. Effects of the flat band… ▽ More We investigate the electronic structure and several properties, and topological character, of the cubic time-reversal invariant intermetallic compounds PbPd$_3$ and SnPd$_3$ using density functional theory based methods. These compounds have a dispersionless band along the $Γ-X$ line, forming the top of the Pd $4d$ bands and lying within a few meV of the Fermi level $E_F$. Effects of the flat band on transport and optical properties have been inspected by varying the doping concentration treated with the virtual crystal approximation for substitution on the Pb site. In the absence of spin-orbit coupling (SOC), we find triple nodal points and three-dimensional nodal loops, which are known to lead to surface bands and drumhead states, respectively, which we discuss for PbPd$_3$. SOC removes degeneracy in most of the zone, providing a topological index $Z_2$=1 on the $k_z=0$ plane that indicates a topological character on that plane. The isovalent and isostructural compound SnPd$_3$ shows only minor differences in its electronic structures, so it is expected to display similar electronic, transport, and topological properties. △ Less

Submitted 15 July, 2018; v1 submitted 21 March, 2018; originally announced March 2018.

Comments: 13 pages

Journal ref: Phys. Rev. B 98, 035130 (2018)

Design of Chern Insulating Phases in Honeycomb Lattices

Authors: W. E. Pickett, K. -W. Lee, R. Pentcheva

Abstract: The search for robust examples of the magnetic version of topological insulators, referred to as quantum anomalous Hall insulators or simply Chern insulators, so far lacks success. Our groups have explored two distinct possibilities based on multiorbital 3d oxide honeycomb lattices. Each has a Chern insulating phase near the ground state, but materials parameters were not appropriate to produce a… ▽ More The search for robust examples of the magnetic version of topological insulators, referred to as quantum anomalous Hall insulators or simply Chern insulators, so far lacks success. Our groups have explored two distinct possibilities based on multiorbital 3d oxide honeycomb lattices. Each has a Chern insulating phase near the ground state, but materials parameters were not appropriate to produce a viable Chern insulator. Further exploration of one of these classes, by substituting open shell 3d with 4d and 5d counterparts, has led to realistic prediction of Chern insulating ground states. Here we recount the design process, discussing the many energy scales that are active in participating (or resisting) the desired Chern insulator phase. △ Less

Submitted 20 February, 2018; originally announced February 2018.

Comments: 4 pages

Journal ref: Phyica C 549, 99 (2018)

Stability of Room Temperature Compensated Half-Metallicity in Cr-based Inverse-Heusler Compounds

Authors: Hyo-Sun Jin, K. -W. Lee

Abstract: Using three correlated band approaches, namely the conventional band approach plus on-site Coulomb repulsion $U$, the modified Becke-Johnson functional, and hybrid functional, we have investigated inverse-Heusler ferrimagnets Cr$_2$Co${\cal Z}$ (${\cal Z}$=Al, Ga, In). These approaches commonly indicate that the Cr$_2$CoAl synthesized recently is a precise compensated half-metal (CHM), whereas Cr… ▽ More Using three correlated band approaches, namely the conventional band approach plus on-site Coulomb repulsion $U$, the modified Becke-Johnson functional, and hybrid functional, we have investigated inverse-Heusler ferrimagnets Cr$_2$Co${\cal Z}$ (${\cal Z}$=Al, Ga, In). These approaches commonly indicate that the Cr$_2$CoAl synthesized recently is a precise compensated half-metal (CHM), whereas Cr$_2$CoGa and Cr$_2$CoIn are ferrimagnets with a small moment. This is also confirmed by the fixed spin moment approach. Analysis of the Bader charge decomposition and the radial charge densities indicates that this contrast is due to chemical differences among the ${\cal Z}$ ions. Additionally, in Cr$_2$CoAl, changing the volume by $\pm$ 5% or the ratio of $c/a$ by $\pm$ 2% does not alter the CHM state, suggesting that this state is robust even under application of moderate pressure or strain. Considering the observed high Curie temperature of 750 K, our results suggest that Cr$_2$CoAl is a promising candidate for robust high $T_C$ CHMs. Furthermore, the electronic structure of the CHM Cr$_2$CoAl is discussed. △ Less

Submitted 12 December, 2018; v1 submitted 31 January, 2018; originally announced February 2018.

Comments: 6 pages, 7 figures (Curr. Appl. Phys., in press)

Perovskite ThTaN3: a Large Thermopower Topological Crystalline Insulator

Authors: Myung-Chul Jung, K. -W. Lee, W. E. Pickett

Abstract: ThTaN$_3$, a rare cubic perovskite nitride semiconductor, has been studied using {\it ab initio} methods. Spin-orbit coupling (SOC) results in band inversion and a band gap of 150 meV at the zone center. In spite of the trivial $Z_2$ indices, two pairs of spin-polarized surface bands cross the gap near the zone center, indicating that this system is a topological crystalline insulator with the mir… ▽ More ThTaN$_3$, a rare cubic perovskite nitride semiconductor, has been studied using {\it ab initio} methods. Spin-orbit coupling (SOC) results in band inversion and a band gap of 150 meV at the zone center. In spite of the trivial $Z_2$ indices, two pairs of spin-polarized surface bands cross the gap near the zone center, indicating that this system is a topological crystalline insulator with the mirror Chern number of $|{\cal C}_m|=2$ protected by the mirror and $C_4$ rotational symmetries. Additionally, SOC doubles the Seebeck coefficient, leading to a maximum of $\sim$400 $μ$V/K at 150 K for carrier-doping levels of several $10^{17}$/cm$^3$. ThTaN$_3$ combines excellent bulk thermopower with parallel conduction through topological surface states that provide a platform for large engineering devices with ever larger figures of merit. △ Less

Submitted 15 March, 2018; v1 submitted 4 September, 2017; originally announced September 2017.

Comments: 8 pages, 7 figures

Journal ref: Phys. Rev. B 97, 121104 (2018)

Investigation of Carrier Recombination Dynamics of InGaP/InGaAsP Multiple Quantum Wells for Solar Cells via Photoluminescence

Authors: K. -H. Lee, K. W. J. Barnham, John S. Roberts, D. Alonso-Alvarez, N. P. Hylton, M. Fuhrer, N. J. Ekins-Daukes

Abstract: The carrier recombination dynamics of InGaP/InGaAsP quantum wells are reported for the first time. By studying the photoluminescence (PL) and time-resolved PL decay of InGaP/InGaAsP multiple-quantum-well(MQW) heterostructure samples, it is demonstrated that InGaP/InGaAsP MQWs have very low non-radiative recombination rate and high radiative efficiency compared to the control InGaP sample. Along wi… ▽ More The carrier recombination dynamics of InGaP/InGaAsP quantum wells are reported for the first time. By studying the photoluminescence (PL) and time-resolved PL decay of InGaP/InGaAsP multiple-quantum-well(MQW) heterostructure samples, it is demonstrated that InGaP/InGaAsP MQWs have very low non-radiative recombination rate and high radiative efficiency compared to the control InGaP sample. Along with the analyses of PL emission spectrum and external quantum efficiencies, it suggests that this is due to small confinement potentials in the conduction band but high confinement potentials in the valence band. These results explain several features found in InGaP/InGaAsP MQW solar cells previously. △ Less

Submitted 25 January, 2017; v1 submitted 7 November, 2016; originally announced November 2016.

Comments: 6 pages, 5 figures, 2 tables

Tuning ferromagnetic BaFe$_2$(PO$_4$)$_2$ through a high Chern number topological phase

Authors: Young-Joon Song, Kyo-Hoon Ahn, W. E. Pickett, K. -W. Lee

Abstract: There is strong interest in discovering or designing wide gap Chern insulators. Here we follow a Chern insulator to trivial Mott insulator transition versus interaction strength U in a honeycomb lattice Fe-based transition metal oxide, discovering that a spin-orbit coupling energy scale $ξ$=40 meV can produce and maintain a topologically entangled Chern insulating state against large band structur… ▽ More There is strong interest in discovering or designing wide gap Chern insulators. Here we follow a Chern insulator to trivial Mott insulator transition versus interaction strength U in a honeycomb lattice Fe-based transition metal oxide, discovering that a spin-orbit coupling energy scale $ξ$=40 meV can produce and maintain a topologically entangled Chern insulating state against large band structure changes arising from an interaction strength U up to 60 times as large. Within the Chern phase the minimum gap switches from the zone corner K to the zone center $Γ$ while maintaining the topological structure. At a critical strength $U_c$, the continuous evolution of the electronic structure encounters a gap closing then reopening, upon which the system reverts to a trivial Mott insulating phase. This Chern insulator phase of honeycomb lattice Fe$^{2+}$ BaFe$_2$(PO$_4$)$_2$ corresponds to a large Chern number C=-3 that will provide enhanced anomalous Hall conductivity due to the associated three edge states threading through the bulk gap of 80 meV. △ Less

Submitted 22 September, 2016; v1 submitted 31 August, 2016; originally announced September 2016.

Comments: 8 pages, 7 figures

Journal ref: Phys. Rev. B 94, 125134 (2016)

Spin-orbit interaction driven collective electron-hole excitations in a noncentrosymmetric nodal loop Weyl semimetal

Authors: Kyo-Hoon Ahn, K. -W. Lee, W. E. Pickett

Abstract: NbP is one member of a new class of nodal loop semimetals characterized by the cooperative effects of spin-orbit coupling (SOC) and a lack of inversion center. Here transport and spectroscopic properties of NbP are evaluated using density functional theory methods. SOC together with the lack of inversion symmetry splits degeneracies, giving rise to "Russian doll nested" Fermi surfaces containing 4… ▽ More NbP is one member of a new class of nodal loop semimetals characterized by the cooperative effects of spin-orbit coupling (SOC) and a lack of inversion center. Here transport and spectroscopic properties of NbP are evaluated using density functional theory methods. SOC together with the lack of inversion symmetry splits degeneracies, giving rise to "Russian doll nested" Fermi surfaces containing 4*10$^{-4}$ electron (hole) carriers/f.u. Due to the modest SOC strength in Nb, the Fermi surfaces map out the Weyl nodal loops. Calculated structure around T$^*$~100 K in transport properties reproduces well the observed transport behavior only when SOC is included, attesting to the precision of the (delicate) calculations and the stoichiometry of the samples. Low energy collective electron-hole excitations (plasmons) in the 20-60 meV range result from the nodal loop splitting. △ Less

Submitted 22 September, 2016; v1 submitted 13 July, 2015; originally announced July 2015.

Comments: 6 pages (corrected Fig. 6)

Journal ref: Phys. Rev. B 92, 115149 (2015)

Large orbital moment and spin-orbit enabled Mott transition in the Ising Fe honeycomb lattice BaFe2(PO4)2

Authors: Young-Joon Song, K. -W. Lee, W. E. Pickett

Abstract: BaFe2(PO4)2 is an unusual Ising insulating ferromagnet based on the Fe$^{2+}$ spin $S$ = 2 ion, the susceptibility of which suggests a large orbital component to the Fe local moment. We apply density functional theory based methods to obtain a microscopic picture of the competing interactions and the critical role of spin-orbit coupling (SOC) in this honeycomb lattice system. The low-temperature f… ▽ More BaFe2(PO4)2 is an unusual Ising insulating ferromagnet based on the Fe$^{2+}$ spin $S$ = 2 ion, the susceptibility of which suggests a large orbital component to the Fe local moment. We apply density functional theory based methods to obtain a microscopic picture of the competing interactions and the critical role of spin-orbit coupling (SOC) in this honeycomb lattice system. The low-temperature ferromagnetic phase displays a half-semimetallic Dirac point pinning the Fermi level and preventing gap opening before consideration of SOC, presenting a case in which correlation effects modeled by a repulsive Hubbard $U$ fail to open a gap. Simultaneous inclusion of both correlation and SOC drives a large orbital moment in excess of 0.7 $μ_B$ (essentially $L$ = 1) for spin aligned along the $\hat{c}$ axis, with a gap comparable with the inferred experimental value. The large orbital moment accounts for the large Ising anisotropy, in spite of the small magnitude of the SOC strength on the 3$d$ (Fe) ion. Ultimately, the Mott-Hubbard gap is enabled by degeneracy lifting by SOC and the large Fe moments, rather than by standard Hubbard interactions alone. We suggest that competing orbital occupations are responsible for the structural transitions involved in the observed re-entrant rhombohedral-triclinic-rhombohedral sequence. △ Less

Submitted 6 September, 2015; v1 submitted 3 June, 2015; originally announced June 2015.

Comments: 6+ pages, 5 figures

Journal ref: Phys. Rev. B 92, 125109 (2015)

Critical dynamics of the k-core pruning process

Authors: G. J. Baxter, S. N. Dorogovtsev, K. -E. Lee, J. F. F. Mendes, A. V. Goltsev

Abstract: We present the theory of the k-core pruning process (progressive removal of nodes with degree less than k) in uncorrelated random networks. We derive exact equations describing this process and the evolution of the network structure, and solve them numerically and, in the critical regime of the process, analytically. We show that the pruning process exhibits three different behaviors depending on… ▽ More We present the theory of the k-core pruning process (progressive removal of nodes with degree less than k) in uncorrelated random networks. We derive exact equations describing this process and the evolution of the network structure, and solve them numerically and, in the critical regime of the process, analytically. We show that the pruning process exhibits three different behaviors depending on whether the mean degree <q> of the initial network is above, equal to, or below the threshold <q>_c corresponding to the emergence of the giant k-core. We find that above the threshold the network relaxes exponentially to the k-core. The system manifests the phenomenon known as "critical slowing down", as the relaxation time diverges when <q> tends to <q>_c. At the threshold, the dynamics become critical characterized by a power-law relaxation (1/t^2). Below the threshold, a long-lasting transient process (a "plateau" stage) occurs. This transient process ends with a collapse in which the entire network disappears completely. The duration of the process diverges when <q> tends to <q>_c. We show that the critical dynamics of the pruning are determined by branching processes of spreading damage. Clusters of nodes of degree exactly k are the evolving substrate for these branching processes. Our theory completely describes this branching cascade of damage in uncorrelated networks by providing the time dependent distribution function of branching. These theoretical results are supported by our simulations of the $k$-core pruning in Erdos-Renyi graphs. △ Less

Submitted 20 May, 2015; originally announced May 2015.

Comments: 12 pages, 10 figures

Journal ref: Phys. Rev. X 5, 031017 (2015)

Unquenched $e_g^1$ orbital moment in the Mott insulating antiferromagnet KOsO4

Authors: Young-Joon Song, Kyo-Hoon Ahn, K. -W. Lee, W. E. Pickett

Abstract: Applying the correlated electronic structure method based on density functional theory plus the Hubbard $U$ interaction, we have investigated the tetragonal scheelite structure Mott insulator KOsO$_4$, whose $e_g^1$ configuration should be affected only slightly by spin-orbit couping (SOC). The method reproduces the observed antiferromagnetic Mott insulating state, populating the Os $d_{z^2}$ majo… ▽ More Applying the correlated electronic structure method based on density functional theory plus the Hubbard $U$ interaction, we have investigated the tetragonal scheelite structure Mott insulator KOsO$_4$, whose $e_g^1$ configuration should be affected only slightly by spin-orbit couping (SOC). The method reproduces the observed antiferromagnetic Mott insulating state, populating the Os $d_{z^2}$ majority orbital. The quarter-filled $e_g$ manifold is characterized by a symmetry breaking due to the tetragonal structure, and the Os ion shows a crystal field splitting $Δ_{cf}$ = 1.7 eV from the $t_{2g}$ complex, which is relatively small considering the high formal oxidation state Os$^{7+}$. The small magnetocrystalline anisotropy before including correlation (i.e., in the metallic state) is increased by more than an order of magnitude in the Mott-insulating state, a result of a strong interplay between large SOC and a strong correlation. In contrast to conventional wisdom that the $e_g$ complex will not support orbital magnetism, we find that for the easy axis [100] direction the substantial Os orbital moment $M_L\approx-0.2 μ_B$ compensates half of the Os spin moment $M_S$ = 0.4$μ_B$. The origin of the orbital moment is analyzed and understood in terms of additional spin-orbital lowering of symmetry, and beyond that due to structural distortion, for magnetization along [100]. Further interpretation is assisted by analysis of the spin density and the Wannier function with SOC included. △ Less

Submitted 9 December, 2014; v1 submitted 18 August, 2014; originally announced August 2014.

Comments: 7 pages

Journal ref: Phys. Rev. B 90, 245117 (2014)

Strain and Spin-Orbit Coupling Induced Orbital-Ordering in Mott Insulator BaCrO3

Authors: Hyo-Sun Jin, Kyo-Hoon Ahn, Myung-Chul Jung, K. -W. Lee

Abstract: Using ab initio calculations, we have investigated an insulating tetragonally distorted perovskite BaCrO$_3$ with a formal $3d^2$ configuration, the volume of which is apparently substantially enhanced by a strain due to SrTiO$_3$ substrate. Inclusion of both correlation and spin-orbit coupling (SOC) effects leads to a metal-insulator transition and in-plane zigzag orbital-ordering (OO) of alterna… ▽ More Using ab initio calculations, we have investigated an insulating tetragonally distorted perovskite BaCrO$_3$ with a formal $3d^2$ configuration, the volume of which is apparently substantially enhanced by a strain due to SrTiO$_3$ substrate. Inclusion of both correlation and spin-orbit coupling (SOC) effects leads to a metal-insulator transition and in-plane zigzag orbital-ordering (OO) of alternating singly filled $d_{xz}+id_{yz}$ and $d_{xz}-id_{yz}$ orbitals, which results in a large orbital moment $M_L$ ~ -0.78 $μ_B$ antialigned to the spin moment $M_S$ ~ $2|M_L|$ in Cr ions. Remarkably, this ordering also induces a considerable $M_L$ for apical oxygens. Our findings show metal-insulator and OO transitions, driven by an interplay among strain, correlation, and SOC, which is uncommon in 3d systems. △ Less

Submitted 3 November, 2014; v1 submitted 19 May, 2014; originally announced May 2014.

Comments: 6 pages, 5 figures

Journal ref: Phys. Rev. B 90, 205124 (2014)

Electronic Structures, Magnetism, and Phonon Spectra in the Metallic Cubic Perovskite BaOsO3

Authors: Myung-Chul Jung, K. -W. Lee

Abstract: Using ab initio calculations, we have investigated a cubic perovskite BaOsO3 and a few related compounds that have been synthesized recently and formally have a metallic d^4 configuration. In BaOsO3, which shows obvious 3-dimensional fermiology, a nonmagnetism is induced by a large spin-orbit coupling (SOC), which is precisely equal to an exchange splitting ~0.4 eV of the $t_{2g}$ manifold. Howeve… ▽ More Using ab initio calculations, we have investigated a cubic perovskite BaOsO3 and a few related compounds that have been synthesized recently and formally have a metallic d^4 configuration. In BaOsO3, which shows obvious 3-dimensional fermiology, a nonmagnetism is induced by a large spin-orbit coupling (SOC), which is precisely equal to an exchange splitting ~0.4 eV of the $t_{2g}$ manifold. However, the inclusion of on-site Coulomb repulsion as small as $U^c$~1.2 eV, only 1/3 of the $t_{2g}$ bandwidth, leads to the emergence of a spin-ordered moment, indicating that this system is on the verge of magnetism. In contrast to BaOsO3, our calculations suggest that the ground state of an orthorhombic CaOsO3 is a magnetically ordered state due to the reduction of the strength of SOC (about a half of that of BaOsO3) driven by the structure distortion, although the magnetization energy is only a few tenths of meV. Furthermore, in the cubic BaOsO3 and BaRuO3, our full-phonon calculations show several unstable modes, requiring further research. △ Less

Submitted 21 July, 2014; v1 submitted 18 May, 2014; originally announced May 2014.

Comments: 6 pages, 6 figures

Journal ref: Phys. Rev. B 90, 045120 (2014)

Noise-induced phase transitions in neuronal networks

Authors: K. -E. Lee, M. A. Lopes, A. V. Goltsev

Abstract: Using an exactly solvable cortical model of a neuronal network, we show that, by increasing the intensity of shot noise (flow of random spikes bombarding neurons), the network undergoes first- and second-order non-equilibrium phase transitions. We study the nature of the transitions, bursts and avalanches of neuronal activity. Saddle-node and supercritical Hopf bifurcations are the mechanisms of e… ▽ More Using an exactly solvable cortical model of a neuronal network, we show that, by increasing the intensity of shot noise (flow of random spikes bombarding neurons), the network undergoes first- and second-order non-equilibrium phase transitions. We study the nature of the transitions, bursts and avalanches of neuronal activity. Saddle-node and supercritical Hopf bifurcations are the mechanisms of emergence of sustained network oscillations. We show that the network stimulated by shot noise behaves similar to the Morris-Lecar model of a biological neuron stimulated by an applied current. △ Less

Submitted 11 April, 2013; originally announced April 2013.

Electronic Structures and Phonon Spectra in Boronitride Superconductors LaMBN (M= Ni, Pt)

Authors: Myung-Chul Jung, Chang-Jong Kang, B. I. Min, K. -W. Lee

Abstract: We have investigated electronic structures and phonon spectra of newly discovered isostructural superconductors LaNiBN (T_c = 4.1 K) and LaPtBN (T_c = 6.7 K). We have found that their electronic structures are substantially three-dimensional, leading to metallicity both in NiB (PtB) and the intervening LaN layers. Our ab initio phonon calculations show that almost all phonon modes contribute to th… ▽ More We have investigated electronic structures and phonon spectra of newly discovered isostructural superconductors LaNiBN (T_c = 4.1 K) and LaPtBN (T_c = 6.7 K). We have found that their electronic structures are substantially three-dimensional, leading to metallicity both in NiB (PtB) and the intervening LaN layers. Our ab initio phonon calculations show that almost all phonon modes contribute to the electron-phonon coupling (EPC) mechanism, reflecting that both layers are involved in the superconductivity. For LaNiBN, we obtain an EPC strength of λ= 0.52 and a logarithmically averaged characteristic phonon frequency of ω_{log} = 376 K, leading to T_c = 3.9 K. Compared with the Ni B_{1g} mode in LaNiBN, the Pt B_{1g} mode in LaPtBN is reduced by ~70%, leading to a slightly enhanced λ= 0.56 and an ~20 % reduced ω_{log}. The estimated T_c is 5.4 K for LaPtBN, in good agreement with the experiment. We do not find any indication of magnetic instability for either LaNiBN or LaPtBN, which implies that both systems are EPC mediated superconductors. Further, we have found an interesting trend of monotonic increase of T_c with respect to the boron height in the NiB (PtB) layer of both borocarbide and boronitride superconductors, which suggests a possible way to enhance T_c in these systems. △ Less

Submitted 14 April, 2013; v1 submitted 13 March, 2013; originally announced March 2013.

Comments: 8 pages

Journal ref: Phys. Rev. B 87, 144509 (2013)

Neural networks with dynamical synapses: from mixed-mode oscillations and spindles to chaos

Authors: K. -E. Lee, A. V. Goltsev, M. A. Lopes, J. F. F. Mendes

Abstract: Understanding of short-term synaptic depression (STSD) and other forms of synaptic plasticity is a topical problem in neuroscience. Here we study the role of STSD in the formation of complex patterns of brain rhythms. We use a cortical circuit model of neural networks composed of irregular spiking excitatory and inhibitory neurons having type 1 and 2 excitability and stochastic dynamics. In the mo… ▽ More Understanding of short-term synaptic depression (STSD) and other forms of synaptic plasticity is a topical problem in neuroscience. Here we study the role of STSD in the formation of complex patterns of brain rhythms. We use a cortical circuit model of neural networks composed of irregular spiking excitatory and inhibitory neurons having type 1 and 2 excitability and stochastic dynamics. In the model, neurons form a sparsely connected network and their spontaneous activity is driven by random spikes representing synaptic noise. Using simulations and analytical calculations, we found that if the STSD is absent, the neural network shows either asynchronous behavior or regular network oscillations depending on the noise level. In networks with STSD, changing parameters of synaptic plasticity and the noise level, we observed transitions to complex patters of collective activity: mixed-mode and spindle oscillations, bursts of collective activity, and chaotic behaviour. Interestingly, these patterns are stable in a certain range of the parameters and separated by critical boundaries. Thus, the parameters of synaptic plasticity can play a role of control parameters or switchers between different network states. However, changes of the parameters caused by a disease may lead to dramatic impairment of ongoing neural activity. We analyze the chaotic neural activity by use of the 0-1 test for chaos (Gottwald, G. & Melbourne, I., 2004) and show that it has a collective nature. △ Less

Submitted 24 November, 2012; originally announced November 2012.

Comments: 7 pages, Proceedings of 12th Granada Seminar, September 17-21, 2012

Critical and resonance phenomena in neural networks

Authors: A. V. Goltsev, M. A. Lopes, K. -E. Lee, J. F. F. Mendes

Abstract: Brain rhythms contribute to every aspect of brain function. Here, we study critical and resonance phenomena that precede the emergence of brain rhythms. Using an analytical approach and simulations of a cortical circuit model of neural networks with stochastic neurons in the presence of noise, we show that spontaneous appearance of network oscillations occurs as a dynamical (non-equilibrium) phase… ▽ More Brain rhythms contribute to every aspect of brain function. Here, we study critical and resonance phenomena that precede the emergence of brain rhythms. Using an analytical approach and simulations of a cortical circuit model of neural networks with stochastic neurons in the presence of noise, we show that spontaneous appearance of network oscillations occurs as a dynamical (non-equilibrium) phase transition at a critical point determined by the noise level, network structure, the balance between excitatory and inhibitory neurons, and other parameters. We find that the relaxation time of neural activity to a steady state, response to periodic stimuli at the frequency of the oscillations, amplitude of damped oscillations, and stochastic fluctuations of neural activity are dramatically increased when approaching the critical point of the transition. △ Less

Submitted 24 November, 2012; originally announced November 2012.

Comments: 8 pages, Proceedings of 12th Granada Seminar, September 17-21, 2012

Structural and Correlation Effects in the Itinerant Insulating Antiferromagnetic Perovskite NaOsO3

Authors: Myung-Chul Jung, Young-Joon Song, K. -W. Lee, W. E. Pickett

Abstract: The orthorhombic perovskite NaOsO3 undergoes a continuous metal-insulator transition (MIT), accompanied by antiferromagnetic (AFM) order at T_N=410 K, suggested to be an example of the rare Slater (itinerant) MIT. We study this system using ab initio and related methods, focusing on the origin and nature of magnetic ordering and the MIT. The rotation and tilting of OsO6 octahedra in the GdFeO3 str… ▽ More The orthorhombic perovskite NaOsO3 undergoes a continuous metal-insulator transition (MIT), accompanied by antiferromagnetic (AFM) order at T_N=410 K, suggested to be an example of the rare Slater (itinerant) MIT. We study this system using ab initio and related methods, focusing on the origin and nature of magnetic ordering and the MIT. The rotation and tilting of OsO6 octahedra in the GdFeO3 structure result in moderate narrowing the band width of the t_{2g} manifold, but sufficient to induce flattening of bands and AFM order within the local spin density approximation (LSDA), where it remains metallic but with a deep pseudogap. Including on-site Coulomb repulsion U, at U_c ~2 eV a MIT occurs only in the AFM state. Effects of spin-orbit coupling (SOC) on the band structure seem minor as expected for a half-filled $t_{2g}^{3}$ shell, but SOC doubles the critical value U_c necessary to open a gap and also leads to large magnetocrystalline energy differences in spite of normal orbital moments no greater than 0.1$μ_B$. Our results are consistent with a Slater MIT driven by magnetic order, induced by a combination of structurally-induced band narrowing and moderate Coulomb repulsion, with SOC necessary for a full picture. Strong p-d hybridization reduces the moment, and when bootstrapped by the reduced Hund's rule coupling (proportional to the moment) gives a calculated moment of ~1 $μ_B$, consistent with the observed moment and only a third of the formal $d^3$ value. We raise and discuss one important question: since this AFM ordering is at q=0 (in the 20 atom cell) where nesting is a moot issue, what is the microscopic driving force for ordering and the accompanying MIT? △ Less

Submitted 5 March, 2013; v1 submitted 3 October, 2012; originally announced October 2012.

Comments: 9 pages

Journal ref: Phys. Rev. B 87, 115119 (2013)

Effects of metallic spacer in layered superconducting Sr2(Mg$_y$Ti$_{1-y}$)O3FeAs

Authors: K. -W. Lee

Abstract: The highly two-dimensional superconducting system Sr2(Mg$_y$Ti$_{1-y}$)O3FeAs, recently synthesized in the range of 0.2 < y < 0.5, shows an Mg concentration-dependent $T_c$. Reducing the Mg concentration from y=0.5 leads to a sudden increase in $T_c$, with a maximum $T_c$ ~40 K at y=0.2. Using first principles calculations, the unsynthesized stoichiometric y=0 and the substoichiometric y=0.5 compo… ▽ More The highly two-dimensional superconducting system Sr2(Mg$_y$Ti$_{1-y}$)O3FeAs, recently synthesized in the range of 0.2 < y < 0.5, shows an Mg concentration-dependent $T_c$. Reducing the Mg concentration from y=0.5 leads to a sudden increase in $T_c$, with a maximum $T_c$ ~40 K at y=0.2. Using first principles calculations, the unsynthesized stoichiometric y=0 and the substoichiometric y=0.5 compounds have been investigated. For the 50% Mg-doped phase (y=0.5), Sr2(Mg$_y$Ti$_{1-y}$)O3 layers are completely insulating spacers between FeAs layers, leading to the fermiology such as that found for other Fe pnictides. At y=0, representing a phase with metallic Sr2TiO3 layers, the $Γ$-centered Fe-derived Fermi surfaces (FSs) considerably shrink or disappear. Instead, three $Γ$-centered Ti FSs appear, and in particular two of them have similar size, like in MgB2. Interestingly, FSs have very low Fermi velocity in large fractions: the lowest being 0.6$\times10^6$ cm/s. Furthermore, our fixed spin moment calculations suggest the possibility of magnetic ordering, with magnetic Ti and nearly nonmagnetic Fe ions. These results indicate a crucial role of Sr2(Mg$_y$Ti$_{1-y}$)O3 layers in this superconductivity. △ Less

Submitted 13 August, 2012; originally announced August 2012.

Comments: 7 pages; Proceedings of ICSM-2012

Journal ref: J. Supercond. Nov. Magn. 26, 1977 (2013)

Effects of Magnetovolume and Spin-orbit Coupling in the Ferromagnetic Cubic Perovskite BaRuO3

Authors: Young-Joon Song, K. -W. Lee

Abstract: BaRuO3 having five different crystal structures has been synthesized by varying the pressure while sintering. Contrary to the other phases being nonmagnetic, the cubic perovskite phase synthesized recently shows an itinerant ferromagnetic character. We investigated this ferromagnetic BaRuO3 using first principles calculations. A few van Hove singularities appear around the Fermi energy, causing un… ▽ More BaRuO3 having five different crystal structures has been synthesized by varying the pressure while sintering. Contrary to the other phases being nonmagnetic, the cubic perovskite phase synthesized recently shows an itinerant ferromagnetic character. We investigated this ferromagnetic BaRuO3 using first principles calculations. A few van Hove singularities appear around the Fermi energy, causing unusually high magnetovolume effects of $ΔM/Δa$ ~ 4.3 $μ_B$/Åas well as a Stoner instability [IN(0) ~ 1.2]. At the optimized lattice parameter a, the magnetic moment M is 1.01 $μ_B$ in the local spin density approximation. When spin-orbit coupling is included, the topologies of some Fermi surfaces are altered, and the net moment is reduced by 10% to a value very close to the experimentally observed value of ~ 0.8 $μ_B$. Our results indicate that this ferromagnetism is induced by the Stoner instability, but the combined effects of the p-d hybridization, the magnetovolume, and the spin-orbit coupling determine the net moment. In addition, we briefly discuss the results of the tight-binding Wannier function technique. △ Less

Submitted 23 April, 2013; v1 submitted 30 July, 2012; originally announced July 2012.

Comments: 5 pages and 5 embedded figures; proceedings of ICM 2012

Journal ref: J. Korean Phys. Soc. 62, 1869 (2013)

Evaluation of Half-metallic Antiferromagnetism in ${\cal A}_2$CrFeO$_6$ ({$\cal A$}=La, Sr

Authors: K. -W. Lee, Kyo-Hoon Ahn

Abstract: The nearly well-ordered double perovskite La$_2$CrFeO$_6$ has been synthesized recently. Contrary to previous theoretical predictions, but in agreement with experimental observations, our first principle calculations indicate an insulating ferrimagnet La$_2$CrFeO$_6$ with antialigned S=3/2 Cr$^{3+}$ and S=5/2 Fe$^{3+}$ ions,using the local spin density approximation (LSDA), a correlated band theor… ▽ More The nearly well-ordered double perovskite La$_2$CrFeO$_6$ has been synthesized recently. Contrary to previous theoretical predictions, but in agreement with experimental observations, our first principle calculations indicate an insulating ferrimagnet La$_2$CrFeO$_6$ with antialigned S=3/2 Cr$^{3+}$ and S=5/2 Fe$^{3+}$ ions,using the local spin density approximation (LSDA), a correlated band theory LDA+U, and a semilocal functional modified Becke-Johnson method. Additionally, we investigated the double perovskite Sr$_2$CrFeO$_6$, which is as yet unsynthesized. In LSDA calculations, this system shows formally tetravalent Cr and Fe ions both having antialigned $S$=1 moments, but is a simple metal. Once applying on-site Coulomb repulsion U on both Cr and Fe ions, this system becomes half-metallic and the moment of Fe is substantially reduced, resulting in zero net moment. These results are consistent with our fixed spin moment studies. Our results suggest a precisely compensated half-metallic Sr$_2$CrFeO$_6$. △ Less

Submitted 5 June, 2012; v1 submitted 14 April, 2012; originally announced April 2012.

Comments: 7 pages

Journal ref: Phys. Rev. B 85, 224404 (2012)

Half-metallic Ferrimagnetism Driven by Coulomb Enhanced Spin-Orbit Coupling in PdCrO3

Authors: Hyo-Sun Jin, K. -W. Lee

Abstract: Recently, in the seemingly narrow gap insulating NiCrO$_3$ with the trigonally distorted (R-3c) perovskite-like structure, a compensated half-metal (CHM) is predicted, as applying a modest pressure. Using ab initio calculations including both Coulomb correlations and spin-orbit coupling (SOC), we investigate the as-yet-unsynthesized PdCrO$_3$, isostructural and isovalent to NiCrO$_3$. Upon applyin… ▽ More Recently, in the seemingly narrow gap insulating NiCrO$_3$ with the trigonally distorted (R-3c) perovskite-like structure, a compensated half-metal (CHM) is predicted, as applying a modest pressure. Using ab initio calculations including both Coulomb correlations and spin-orbit coupling (SOC), we investigate the as-yet-unsynthesized PdCrO$_3$, isostructural and isovalent to NiCrO$_3$. Upon applying the on-site Coulomb repulsion $U$ to both Pd and Cr ions, the Cr spin moment is precisely compensated with the antialigned spin moments of Pd and oxygens. Coincidentally only one spin channel remains metallic due to the twice larger width of the Pd 4d bands than the Ni 3d bands in NiCrO$_3$, indicating CHM in ambient pressure. Inclusion of SOC as well as correlation effects (LDA+U+SOC) produces a SOC constant enhanced twice over the value of LDA+SOC, leading to unusually large orbital moment of --0.25 $μ_B$ on Pd. However, the half-metallicity still survives, so that a transition of CHM to a half-metallic ferrimagnet occurs due to Coulomb enhanced SOC. On the other hand, an isovalent, but presumed cubic double perovskite La$_2$PdCrO$_6$ is expected to be a half-metal ferromagnet with tiny orbital moments. △ Less

Submitted 12 November, 2011; originally announced November 2011.

Comments: 5 pages (in press in Phys. Rev. B)

Journal ref: Phys. Rev. B 84, 172405 (2011)

Signatures of asymmetric and inelastic tunneling on the spin torque bias dependence

Authors: A. Manchon, S. Zhang, K. -J. Lee

Abstract: The influence of structural asymmetries (barrier height and exchange splitting), as well as inelastic scattering (magnons and phonons) on the bias dependence of the spin transfer torque in a magnetic tunnel junction is studied theoretically using the free electron model. We show that they modify the "conventional" bias dependence of the spin transfer torque, together with the bias dependence of th… ▽ More The influence of structural asymmetries (barrier height and exchange splitting), as well as inelastic scattering (magnons and phonons) on the bias dependence of the spin transfer torque in a magnetic tunnel junction is studied theoretically using the free electron model. We show that they modify the "conventional" bias dependence of the spin transfer torque, together with the bias dependence of the conductance. In particular, both structural asymmetries and bulk (inelastic) scattering add {\em antisymmetric} terms to the perpendicular torque ($\propto V$ and $\propto j_e|V|$), while the interfacial inelastic scattering conserves the junction symmetry and only produces {\em symmetric} terms ($\propto |V|^n$, $n\in\mathbb{N}$). The analysis of spin torque and conductance measurements displays a signature revealing the origin (asymmetry or inelastic scattering) of the discrepancy. △ Less

Submitted 16 October, 2011; originally announced October 2011.

Journal ref: Physical Review B 82, 174420 (2010)

Role of Spin Diffusion in Current-Induced Domain Wall Motion

Authors: A. Manchon, W. -S. Kim, K. -J. Lee

Abstract: Current-induced spin torque and magnetization dynamics in the presence of spin diffusion in magnetic textures is studied theoretically. We uncover an additional torque on the form \sim{\bm\nabla}^2[{\bf M}x({\bf u}\cdot{\bm \nabla}){\bf M}], where {\bf M} is the local magnetization and {\bf u} is the direction of injected current. This torque is inversely proportional to the square of the domain w… ▽ More Current-induced spin torque and magnetization dynamics in the presence of spin diffusion in magnetic textures is studied theoretically. We uncover an additional torque on the form \sim{\bm\nabla}^2[{\bf M}x({\bf u}\cdot{\bm \nabla}){\bf M}], where {\bf M} is the local magnetization and {\bf u} is the direction of injected current. This torque is inversely proportional to the square of the domain wall width (\approx\frac{1}{W^2}) and strongly depends on the domain wall structure. Whereas its influence remains moderate for transverse domain walls, it can significantly increase the transverse velocity of vortex cores. Consequently, the spin diffusion can dramatically enhance the non-adiabaticity of vortex walls. △ Less

Submitted 16 October, 2011; originally announced October 2011.

Comments: 5 pages, 3 figures

Compensated Half-metallicity in the Trigonally Distorted Perovskite-type NiCrO$_3$

Authors: K. -W. Lee, W. E. Pickett

Abstract: Using first principles calculations, we investigate the electronic and magnetic properties of the trigonally distorted (R-3c) perovskite-derived NiCrO$_3$. Within the local spin density approximation (LSDA), our calculations show that this system is an exactly compensated half-metal (CHM). The local spin moments of Cr 2.04, and antialigned Ni -1.41 and three oxygens -0.63 (in the units of $μ_B$),… ▽ More Using first principles calculations, we investigate the electronic and magnetic properties of the trigonally distorted (R-3c) perovskite-derived NiCrO$_3$. Within the local spin density approximation (LSDA), our calculations show that this system is an exactly compensated half-metal (CHM). The local spin moments of Cr 2.04, and antialigned Ni -1.41 and three oxygens -0.63 (in the units of $μ_B$), indicate high spin S=3/2 Cr$^{3+}$ and S=3/2 (NiO$_3$)$^{3-}$ units. Considering reasonable values of the on-site Coulomb repulsion U on both Ni and Cr ions with LDA+U approach, this system becomes an insulator (as reported by Chamberland and Cloud) having a narrow gap in the spin-up channel, whereas the other channel has a large gap of ~3 eV. Although inclusion of U seemingly leads to the transition Ni$^{2+} --> high spin S=3/2 Ni$^{3+}$, consistent with the experimentally observed effective moment, the zero net moment remains unchanged due to either reduction of oxygen local moments or enhancement of Cr local moment. Compression of volume by 10% leads to CHM even when correlation effects are included.These results suggest the possibility of a CHM state in NiCrO$_3$ and provide another route to search for CHM, which is a property sought by many. △ Less

Submitted 1 May, 2011; originally announced May 2011.

Comments: 5 pages, 5 embedded figures, (To be published in PRB rapid Commun.)

Journal ref: Phys. Rev. B 83, 180406(R) (2011)

Modeling the formation of in vitro filopodia

Authors: K. -C. Lee, A. Gopinathan, J. M. Schwarz

Abstract: Filopodia are bundles of actin filaments that extend out ahead of the leading edge of a crawling cell to probe its upcoming environment. {\it In vitro} experiments [D. Vignjevic {\it et al.}, J. Cell Biol. {\bf 160}, 951 (2003)] have determined the minimal ingredients required for the formation of filopodia from the dendritic-like morphology of the leading edge. We model these experiments using… ▽ More Filopodia are bundles of actin filaments that extend out ahead of the leading edge of a crawling cell to probe its upcoming environment. {\it In vitro} experiments [D. Vignjevic {\it et al.}, J. Cell Biol. {\bf 160}, 951 (2003)] have determined the minimal ingredients required for the formation of filopodia from the dendritic-like morphology of the leading edge. We model these experiments using kinetic aggregation equations for the density of growing bundle tips. In mean field, we determine the bundle size distribution to be broad for bundle sizes smaller than a characteristic bundle size above which the distribution decays exponentially. Two-dimensional simulations incorporating both bundling and cross-linking measure a bundle size distribution that agrees qualitatively with mean field. The simulations also demonstrate a nonmonotonicity in the radial extent of the dendritic region as a function of capping protein concentration, as was observed in experiments, due to the interplay between percolation and the ratcheting of growing filaments off a spherical obstacle. △ Less

Submitted 13 May, 2010; v1 submitted 14 September, 2009; originally announced September 2009.

Comments: 22 pages, 16 figures

Sr$_2$VO$_3$FeAs: A Nanolayered Bimetallic Iron Pnictide Superconductor

Authors: K. -W. Lee, W. E. Pickett

Abstract: One of the unifying concepts in the iron-pnictide superconductors, both for the mechanism of magnetic ordering and of unconventional order parameter character, has been the electron and hole Fermi surfaces that are approximately nested. Using the density functional methods that have predicted Fermi surfaces correctly in SrFe$_2$P$_2$, we find that the recently reported superconducting Sr$_2$VO… ▽ More One of the unifying concepts in the iron-pnictide superconductors, both for the mechanism of magnetic ordering and of unconventional order parameter character, has been the electron and hole Fermi surfaces that are approximately nested. Using the density functional methods that have predicted Fermi surfaces correctly in SrFe$_2$P$_2$, we find that the recently reported superconducting Sr$_2$VO$_3$FeAs, with $T_c$=37 K and no apparent competition between magnetism and superconductivity, possesses different Fermi surface geometry and character than previous classes of iron pnictides. The intervening layer (a V bilayer) gives rise to bands that cross the Fermi level. Coupling to the FeAs layer is small except for interaction along the zone boundary, however that coupling degrades the Fermi surface nesting. Sr$_2$VO$_3$FeAs, with its alternating layers of open shell atoms, deserves further close study that should help to understand the origin of the properties of iron pnictide compounds. △ Less

Submitted 2 April, 2010; v1 submitted 19 August, 2009; originally announced August 2009.

Comments: 6 pages and 4 embedded figures

Journal ref: EPL 89, 57008 (2010)

Orbital-ordering driven structural distortion in metallic SrCrO3

Authors: K. -W. Lee, W. E. Pickett

Abstract: In contrast to the previous reports that the divalent perovskite SrCrO$_3$ was believed to be cubic structure and nonmagnetic metal, recent measurements suggest coexistence of majority tetragonally distorted weak antiferromagnetic phase and minority nonmagnetic cubic phase. Within the local (spin) density approximation (L(S)DA) our calculations confirm that a slightly tetragonally distorted phas… ▽ More In contrast to the previous reports that the divalent perovskite SrCrO$_3$ was believed to be cubic structure and nonmagnetic metal, recent measurements suggest coexistence of majority tetragonally distorted weak antiferromagnetic phase and minority nonmagnetic cubic phase. Within the local (spin) density approximation (L(S)DA) our calculations confirm that a slightly tetragonally distorted phase indeed is energetically favored. Using the correlated band theory method (LDA+ Hubbard U) as seems to be justified by the unusual behavior observed in SrCrO$_3$, above the critical value $U_c$=4 eV only the distorted phase undergoes an orbital-ordering transition, resulting in $t_{2g}^2 --> d_{xy}^1$($d_{xz}d_{yz}$)$^1$ corresponding to the filling of the $d_{xy}$ orbital but leaving the other two degenerate. The Fermi surfaces of the cubic phase are simple with nesting features, although the nesting wavevectors do not correlate with known data. This is not uncommon in perovskites; the strongly directional d-d bonding often leads to boxlike Fermi surfaces, and either the nesting is not strong enough, or the matrix elements are not large enough, to promote instabilities. Fixed spin moment calculations indicate the cubic structure is just beyond a ferromagnetic Stoner instability (IN(0)~1.1) in L(S)DA, and that the energy is unusually weakly dependent on the moment out to 1.5$μ_B$/Cr (varying only by 11 meV/Cr), reflecting low energy long-wavelength magnetic fluctuations. We observe that this system shows strong magneto-phonon coupling (change in Cr local moment is ~7.3 $μ_B$/Å) for breathing phonon modes. △ Less

Submitted 30 September, 2009; v1 submitted 3 May, 2009; originally announced May 2009.

Comments: 7 pages and 8 embedded figures

Journal ref: Phys. Rev. B 80, 125133 (2009)

Magnetism Driven by Anion Vacancies in Superconducting $α$--FeSe$_{1-x}$

Authors: K. -W. Lee, V. Pardo, W. E. Pickett

Abstract: To study the microscopic electronic and magnetic interactions in the substoichiometric iron chalcogenide FeSe$_{1-x}$ which is observed to superconduct at x~1/8 up to $T_c$=27 K, we use first principles methods to study the Se vacancy in this nearly magnetic FeSe system. The vacancy forms a ferrimagnetic cluster of eight Fe atoms, which for the ordered x=1/8 alloy leads to half metallic conducti… ▽ More To study the microscopic electronic and magnetic interactions in the substoichiometric iron chalcogenide FeSe$_{1-x}$ which is observed to superconduct at x~1/8 up to $T_c$=27 K, we use first principles methods to study the Se vacancy in this nearly magnetic FeSe system. The vacancy forms a ferrimagnetic cluster of eight Fe atoms, which for the ordered x=1/8 alloy leads to half metallic conduction. Similar magnetic clusters are obtained for FeTe$_{1-x}$ and for BaFe$_2$As$_2$ with an As vacancy, although neither of these are half metallic. Based on fixed spin density results, we suggest the low energy excitations in FeSe$_{1-x}$ are antiparamagnon-like with short correlation length. △ Less

Submitted 9 November, 2008; v1 submitted 12 August, 2008; originally announced August 2008.

Comments: 6 pages, 5 embedded figures

Journal ref: Phys. Rev. B 78, 174502 (2008)

Spin transfer torques in magnetic tunnel junctions

Authors: Aurélien Manchon, Natalya Ryzhanova, Mairbek Chschiev, A. Vedyayev, K. -J. Lee, Bernard Dieny

Abstract: This chapter presents a review on spin transfer torque in magnetic tunnel junctions. In the first part, we propose an overview of experimental and theoretical studies addressing current-induced magnetization excitations in magnetic tunnel junctions. The most significant results are presented and the main observable characteristics are discussed. A description of the mechanism of spin transfer in… ▽ More This chapter presents a review on spin transfer torque in magnetic tunnel junctions. In the first part, we propose an overview of experimental and theoretical studies addressing current-induced magnetization excitations in magnetic tunnel junctions. The most significant results are presented and the main observable characteristics are discussed. A description of the mechanism of spin transfer in ferromagnets is finally proposed. In the second part, a quantum description of spin transport in magnetic tunnel junctions with amorphous barrier is developed. The role of spin-dependent reflections as well as electron incidence and spin-filtering by the barrier are described. We show that these mechanisms give rise to specific properties of spin transfer in tunnel junctions, very different from the case of metallic spin-valves. In the third part, the theoretical observable features of spin transfer in magnetic tunnel junctions are derived and the validity of these results is discussed and compared to recent experiments. To conclude this chapter, we study the mechanism of spin transfer in half-metallic tunnel junctions, expected to mimic MgO-based magnetic tunnel junctions. △ Less

Submitted 26 February, 2008; originally announced February 2008.

Half Semimetallic Antiferromagnetism in the Sr$_2$CrTO$_6$ System, T=Os, Ru

Authors: K. -W. Lee, W. E. Pickett

Abstract: Double perovskite Sr$_2$CrOsO$_6$ is (or is very close to) a realization of a spin-asymmetric semimetallic compensated ferrimagnet, according to first principles calculations. This type of near-half metallic antiferromagnet is an unusual occurrence, and more so in this compound because the zero gap is accidental rather than being symmetry determined. The large spin-orbit coupling (SOC) of osmium… ▽ More Double perovskite Sr$_2$CrOsO$_6$ is (or is very close to) a realization of a spin-asymmetric semimetallic compensated ferrimagnet, according to first principles calculations. This type of near-half metallic antiferromagnet is an unusual occurrence, and more so in this compound because the zero gap is accidental rather than being symmetry determined. The large spin-orbit coupling (SOC) of osmium upsets the spin balance (no net spin moment without SOC): it reduces the Os spin moment by 0.27 $μ_B$ and induces an Os orbital moment of 0.17 $μ_B$ in the opposite direction. The effects combine (with small oxygen contributions) to give a net total moment of 0.54 $μ_B$ per cell in \scoo, reflecting a large impact of SOC in this compound. This value is in moderately good agreement with the measured saturation moment of 0.75 $μ_B$. The value of the net moment on the Os ion obtained from neutron diffraction (0.73 $μ_B$ at low temperature) differs from the calculated value (1.14 $μ_B$). Rather surprisingly, in isovalent Sr$_2$CrRuO$_6$ the smaller SOC-induced spin changes and orbital moments (mostly on Ru) almost exactly cancel. This makes Sr$_2$CrRuO$_6$ a "half (semi)metallic antiferromagnet" (practically vanishing net total moment) even when SOC is included, with the metallic channel being a small-band-overlap semimetal. Fixed spin moment (FSM) calculations are presented for each compound, illustrating how they provide different information than in the case of a nonmagnetic material. These FSM results indicate that the Cr moment is an order of magnitude stiffer against longitudinal fluctuations than is the Os moment. △ Less

Submitted 27 December, 2007; originally announced December 2007.

Comments: 6 pages

Journal ref: Phys. Rev. B 77, 115101 (2008)

Orbital-quenching-induced magnetism in Ba_2NaOsO_6

Authors: K. -W. Lee, W. E. Pickett

Abstract: The double perovskite \bnoo with heptavalent Os ($d^1$) is observed to remain in the ideal cubic structure ({\it i.e.} without orbital ordering) despite single occupation of the $t_{2g}$ orbitals, even in the ferromagnetically ordered phase below 6.8 K. Analysis based on the {\it ab initio} dispersion expressed in terms of an Os $t_{2g}$-based Wannier function picture, spin-orbit coupling, Hund'… ▽ More The double perovskite \bnoo with heptavalent Os ($d^1$) is observed to remain in the ideal cubic structure ({\it i.e.} without orbital ordering) despite single occupation of the $t_{2g}$ orbitals, even in the ferromagnetically ordered phase below 6.8 K. Analysis based on the {\it ab initio} dispersion expressed in terms of an Os $t_{2g}$-based Wannier function picture, spin-orbit coupling, Hund's coupling, and strong Coulomb repulsion shows that the magnetic OsO$_6$ cluster is near a moment-less condition due to spin and orbital compensation. Quenching (hybridization) then drives the emergence of the small moment. This compensation, unprecedented in transition metals, arises in a unified picture that accounts for the observed Mott insulating behavior. △ Less

Submitted 16 September, 2007; originally announced September 2007.

Comments: in press at Europhysics Letters

Journal ref: EPL 80, 37008 (2007)

Correlation Effects in the Triangular Lattice Single-band System Li_xNbO_2

Authors: K. -W. Lee, J. Kunes, R. T. Scalettar, W. E. Pickett

Abstract: Superconductivity in hole-doped Li_xNbO_2 has been reported with T_c ~ 5 K in the range 0.45 < x < 0.8. The electronic structure is based on a two-dimensional triangular Nb lattice. The strong trigonal crystal field results in a single Nb d(z^2) band isolated within a wide gap, leading to a single-band triangular lattice system. The isolated, partially filled band has a width W=1.5 eV with domin… ▽ More Superconductivity in hole-doped Li_xNbO_2 has been reported with T_c ~ 5 K in the range 0.45 < x < 0.8. The electronic structure is based on a two-dimensional triangular Nb lattice. The strong trigonal crystal field results in a single Nb d(z^2) band isolated within a wide gap, leading to a single-band triangular lattice system. The isolated, partially filled band has a width W=1.5 eV with dominant second neighbor hopping. To identify possible correlation effects, we apply DMFT(QMC) using on-site Coulomb repulsion U=0-3 eV, and check selected results using determinant QMC. For U as small as 1 eV, the single particle spectrum displays a robust lower Hubbard band, suggesting the importance of correlation effects in Li_xNbO_2 even for U < W. At half-filling (x=0), a Mott transition occurs at U_c ~ 1.5 eV. Coupling between the O A_g phonon displacement and correlation effects is assessed. △ Less

Submitted 31 July, 2007; originally announced July 2007.

Comments: 9 pages, 7 figures

Journal ref: Phys. Rev. B 76, 144513 (2007).

Chemical Differences between K and Na in Alkali Cobaltates

Authors: K. -W. Lee, W. E. Pickett

Abstract: K$_x$CoO$_2$ shares many similarities with Na$_x$CoO$_2$, as well as some important differences (no hydration-induced superconductivity has been reported). At $T_{c2}$=20 K, K$_{0.5}$CoO$_2$ becomes an insulator with a tiny optical gap as happens in Na$_{0.5}$CoO$_2$ at 52 K. This similarity, with a known common structure, enables direct comparisons to be made. Using the K-zigzag structure recen… ▽ More K$_x$CoO$_2$ shares many similarities with Na$_x$CoO$_2$, as well as some important differences (no hydration-induced superconductivity has been reported). At $T_{c2}$=20 K, K$_{0.5}$CoO$_2$ becomes an insulator with a tiny optical gap as happens in Na$_{0.5}$CoO$_2$ at 52 K. This similarity, with a known common structure, enables direct comparisons to be made. Using the K-zigzag structure recently reported and the local density approximation, we compare and contrast these cobaltates at x=0.5. Although the electronic structures are quite similar as expected, substantial differences are observed near the Fermi level. These differences are found to be attributable mostly to the chemical, rather than structural difference: although Na is normally considered to be fully ion, K has somewhat more highly ionic character than does Na in these cobaltates. △ Less

Submitted 22 May, 2007; originally announced May 2007.

Comments: 5 papers

Journal ref: Phys. Rev. B 76, 134510 (2007)

Non-resonant and Resonant X-ray Scattering Studies on Multiferroic TbMn2O5

Authors: J. Koo, C. Song, S. Ji, J. -S. Lee, J. Park, T. -H. Jang, C. -H. Yang, J. -H. Park, Y. H. Jeong, K. -B. Lee, T. Y. Koo, Y. J. Park, J. -Y. Kim, D. Wemeille, A. I. Goldman, G. Srajer, S. Park, S. -W. Cheong

Abstract: Comprehensive x-ray scattering studies, including resonant scattering at Mn L-edge, Tb L- and M-edges, were performed on single crystals of TbMn2O5. X-ray intensities were observed at a forbidden Bragg position in the ferroelectric phases, in addition to the lattice and the magnetic modulation peaks. Temperature dependences of their intensities and the relation between the modulation wave vector… ▽ More Comprehensive x-ray scattering studies, including resonant scattering at Mn L-edge, Tb L- and M-edges, were performed on single crystals of TbMn2O5. X-ray intensities were observed at a forbidden Bragg position in the ferroelectric phases, in addition to the lattice and the magnetic modulation peaks. Temperature dependences of their intensities and the relation between the modulation wave vectors provide direct evidences of exchange striction induced ferroelectricity. Resonant x-ray scattering results demonstrate the presence of multiple magnetic orders by exhibiting their different temperature dependences. The commensurate-to-incommensurate phase transition around 24 K is attributed to discommensuration through phase slipping of the magnetic orders in spin frustrated geometries. We proposed that the low temperature incommensurate phase consists of the commensurate magnetic domains separated by anti-phase domain walls which reduce spontaneous polarizations abruptly at the transition. △ Less

Submitted 4 April, 2007; originally announced April 2007.

Comments: 4 pages, 4 figures

Structural and magnetic dimers in the spin-gapped system CuTe2O5

Authors: J. Deisenhofer, R. M. Eremina, A. Pimenov, T. Gavrilova, H. Berger, M. Johnsson, P. Lemmens, H. -A. Krug von Nidda, A. Loidl, K. -S. Lee, M. -H. Whangbo

Abstract: We investigated the magnetic properties of the system CuTe2O5 by susceptibility and electron spin resonance measurements. The anisotropy of the effective g-factors and the ESR linewidth indicates that the anticipated structural dimer does not correspond to the singlet-forming magnetic dimer. Moreover, the spin susceptibility of CuTe2O5 can only be described by taking into account interdimer inte… ▽ More We investigated the magnetic properties of the system CuTe2O5 by susceptibility and electron spin resonance measurements. The anisotropy of the effective g-factors and the ESR linewidth indicates that the anticipated structural dimer does not correspond to the singlet-forming magnetic dimer. Moreover, the spin susceptibility of CuTe2O5 can only be described by taking into account interdimer interactions of the same order of magnitude than the intradimer coupling. Analyzing the exchange couplings in the system we identify the strongest magnetic coupling between two Cu ions to be mediated by super-super exchange interaction via a bridging Te ligand, while the superexchange coupling between the Cu ions of the structural dimer only results in the second strongest coupling. △ Less

Submitted 17 October, 2006; originally announced October 2006.

Journal ref: Physical Review B 74, 174421 (2006)

Study of Correlation Effects in the High Formal Oxidation State Compound Sr$_2$CoO$_4$

Authors: K. -W. Lee, W. E. Pickett

Abstract: Two recent reports confirm that the newly synthesized Sr$_2$CoO$_4$ (formal oxidation state Co$^{4+}$) shows a high Curie temperature (~ 250 K), but they report different moments of 1.8 $μ_B$ and 1 $μ_B$ per Co. Using both commonly used functionals in the correlated band approach (LDA+U) as well as the local density approximation (LDA),the combined effects of correlation and hybridization with O… ▽ More Two recent reports confirm that the newly synthesized Sr$_2$CoO$_4$ (formal oxidation state Co$^{4+}$) shows a high Curie temperature (~ 250 K), but they report different moments of 1.8 $μ_B$ and 1 $μ_B$ per Co. Using both commonly used functionals in the correlated band approach (LDA+U) as well as the local density approximation (LDA),the combined effects of correlation and hybridization with O 2p states are calculated and analyzed. Sr$_2$CoO$_2$ is already ferromagnetic within LDA (M=1.95 $μ_B$). Increasing U from zero, the two LDA+U schemes affect the moment oppositely out to a critical value $U_c$=2.5 eV, at which point they transform discontinuously from different states to the same large U state. Fixing U at $U_c$, fixed spin moment calculations show similar behavior out to a minimum at 1$μ_B$ (a half metallic state), beyond which the fully-localized-limit scheme jumps to a state with energy minimum very near 2$μ_B$ very close to the LDA moment). Although the energy minima occur very near integer values of the moment/Co (1$μ_B, 2$μ_B$), the strong 3d-2p mixing and resulting 3d orbital occupations seem to preclude any meaningful S=1/2 or S=1 assignment to the Co ion. △ Less

Submitted 3 March, 2006; originally announced March 2006.

Comments: 10 pages and 10 embedded figures

Journal ref: Phys. Rev. B 73, 174428 (2006)