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Ab initio study of magnetoresistance effect in $\mathrm{Mn_{3}Sn}/\mathrm{MgO}/\mathrm{Mn_{3}Sn}$ antiferromagnetic tunnel junction
Authors:
Katsuhiro Tanaka,
Yuta Toga,
Susumu Minami,
Satoru Nakatsuji,
Takuya Nomoto,
Takashi Koretsune,
Ryotaro Arita
Abstract:
The antiferromagnets with the time-reversal symmetry broken magnetic structures possess a finite spin splitting in the momentum space, and may contribute to a realization of a finite tunnel magnetoresistance (TMR) effect even with magnets with zero net spin polarization. In this paper, we study the TMR effect with the noncollinear antiferromagnet $\mathrm{Mn_{3}Sn}$ whose inverse $120^{\circ}$ ant…
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The antiferromagnets with the time-reversal symmetry broken magnetic structures possess a finite spin splitting in the momentum space, and may contribute to a realization of a finite tunnel magnetoresistance (TMR) effect even with magnets with zero net spin polarization. In this paper, we study the TMR effect with the noncollinear antiferromagnet $\mathrm{Mn_{3}Sn}$ whose inverse $120^{\circ}$ antiferromagnetic order breaks the time-reversal symmetry. In particular, we employ the representative barrier material $\mathrm{MgO}$ as the tunnel insulator, and calculate the TMR effect in the $\mathrm{Mn_{3}Sn}(01\bar{1}0)/\mathrm{MgO}(110)/\mathrm{Mn_{3}Sn}$ magnetic tunnel junctions (MTJs), which has an optimal geometry for the spin-orbit torque switching of the magnetic configurations. We show that a finite TMR ratio reaching $\gtrsim 1000\%$ appears in the $\mathrm{Mn_{3}Sn}/\mathrm{MgO}/\mathrm{Mn_{3}Sn}$ MTJs, which is due to the spin splitting properties of $\mathrm{Mn_{3}Sn}$ in the momentum space combined with the screening effect of $\mathrm{MgO}$.
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Submitted 21 June, 2026; v1 submitted 26 September, 2025;
originally announced September 2025.
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Anisotropy of exchange stiffness based on atomic-scale magnetic properties in rare-earth permanent magnet Nd$_2$Fe$_{14}$B
Authors:
Yuta Toga,
Masamichi Nishino,
Seiji Miyashita,
Takashi Miyake,
Akimasa Sakuma
Abstract:
We examine the anisotropic properties of the exchange stiffness constant, $\mathcal{A}$, for rare-earth permanent magnet, Nd$_2$Fe$_{14}$B, by connecting analyses with two different scales of length, i.e., Monte Carlo (MC) method with an atomistic spin model and Landau-Lifshitz-Gilbert (LLG) equation with a continuous magnetic model. The atomistic MC simulations are performed on the spin model of…
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We examine the anisotropic properties of the exchange stiffness constant, $\mathcal{A}$, for rare-earth permanent magnet, Nd$_2$Fe$_{14}$B, by connecting analyses with two different scales of length, i.e., Monte Carlo (MC) method with an atomistic spin model and Landau-Lifshitz-Gilbert (LLG) equation with a continuous magnetic model. The atomistic MC simulations are performed on the spin model of Nd$_2$Fe$_{14}$B constructed from ab-initio calculations, and the LLG micromagnetics simulations are performed with the parameters obtained by the MC simulations. We clarify that the amplitude and the thermal property of $\mathcal{A}$ depend on the orientation in the crystal, which are attributed to the layered structure of Nd atoms and weak exchange couplings between Nd and Fe atoms. We also confirm that the anisotropy of $\mathcal{A}$ significantly affects the threshold field for the magnetization reversal (coercivity) given by the depinning process.
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Submitted 24 July, 2018; v1 submitted 16 April, 2018;
originally announced April 2018.
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First-principles study on the magnetic properties of ordered Nd$_{6}$(Fe,Ga)$_{14}$ alloys
Authors:
Kazushige Hyodo,
Yuta Toga,
Akimasa Sakuma
Abstract:
We studied the stable magnetic structure of ordered Nd$_{6}$Fe$_{14-x}$Ga$_x$ ($x = 0, 1)$ alloys, which appears in the grain-boundary (GB) phase of Nd-Fe-B permanent magnets, using first-principles techniques. Slight Ga doping ($x = 1$) was shown to contribute to the stabilization of an anti-ferromagnetic (AF) state, whereas the non-doped case ($x = 0$) was revealed to favor ferromagnetic state r…
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We studied the stable magnetic structure of ordered Nd$_{6}$Fe$_{14-x}$Ga$_x$ ($x = 0, 1)$ alloys, which appears in the grain-boundary (GB) phase of Nd-Fe-B permanent magnets, using first-principles techniques. Slight Ga doping ($x = 1$) was shown to contribute to the stabilization of an anti-ferromagnetic (AF) state, whereas the non-doped case ($x = 0$) was revealed to favor ferromagnetic state rather than AF state with a slight energy difference.
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Submitted 5 December, 2017; v1 submitted 8 December, 2016;
originally announced December 2016.
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Monte Carlo analysis for finite temperature magnetism of Nd$_2$Fe$_{14}$B permanent magnet
Authors:
Yuta Toga,
Munehisa Matsumoto,
Seiji Miyashita,
Hisazumi Akai,
Shotaro Doi,
Takashi Miyake,
Akimasa Sakuma
Abstract:
We investigate the effects of magnetic inhomogeneities and thermal fluctuations on the magnetic properties of a rare earth intermetallic compound, Nd$_2$Fe$_{14}$B. The constrained Monte Carlo method is applied to a Nd$_2$Fe$_{14}$B bulk system to realize the experimentally observed spin reorientation and magnetic anisotropy constants $K^{\rm A}_m (m=1, 2, 4)$ at finite temperatures. % Subsequentl…
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We investigate the effects of magnetic inhomogeneities and thermal fluctuations on the magnetic properties of a rare earth intermetallic compound, Nd$_2$Fe$_{14}$B. The constrained Monte Carlo method is applied to a Nd$_2$Fe$_{14}$B bulk system to realize the experimentally observed spin reorientation and magnetic anisotropy constants $K^{\rm A}_m (m=1, 2, 4)$ at finite temperatures. % Subsequently, it is found that the temperature dependence of $K^{\rm A}_1$ deviates from the Callen--Callen law, $K^{\rm A}_1(T) \propto M(T)^3$, even above room temperature, $T_{\rm R}\sim 300\rm\, K$, when the Fe (Nd) anisotropy terms are removed to leave only the Nd (Fe) anisotropy terms. This is because the exchange couplings between Nd moments and Fe spins are much smaller than those between Fe spins. % It is also found that the exponent $n$ in the external magnetic field $H_{\rm ext}$ response of barrier height $\mathcal{F}_{\rm B}=\mathcal{F}_{\rm B}^0(1-H_{\rm ext}/H_0)^n$ is less than $2$ in the low-temperature region below $T_{\rm R}$, whereas $n$ approaches $2$ when $T>T_{\rm R}$, indicating the presence of Stoner--Wohlfarth-type magnetization rotation. This reflects the fact that the magnetic anisotropy is mainly governed by the $K^{\rm A}_1$ term in the $T>T_{\rm R}$ region.
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Submitted 5 October, 2016; v1 submitted 1 June, 2016;
originally announced June 2016.
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First-principles study on interface magnetic structure in Nd${}_2$Fe${}_{14}$B/(Fe,Co) exchange spring magnets
Authors:
Nobuyuki Umetsu,
Yuta Toga,
Akimassa Sakuma
Abstract:
The magnetic properties of Nd${}_2$Fe${}_{14}$B (NFB)/transition metal (TM = Fe, Co) multilayer systems are studied on the basis of first-principles density functional calculations. We optimize the model structure under a variety of crystallographic alignments of the NFB layer, and analyze the mechanism of interface magnetic coupling. Improvements in remanent magnetization compared to that of sing…
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The magnetic properties of Nd${}_2$Fe${}_{14}$B (NFB)/transition metal (TM = Fe, Co) multilayer systems are studied on the basis of first-principles density functional calculations. We optimize the model structure under a variety of crystallographic alignments of the NFB layer, and analyze the mechanism of interface magnetic coupling. Improvements in remanent magnetization compared to that of single NFB are observed in NFB(001)/Fe, NFB(110)/Fe, and NFB(100)/Co. On the other hand, in NFB(100)/Fe, remanence degradation due to the anti-parallel magnetization alignment between NFB and Fe layers is observed. In this system, which has the shortest optimized interlayer distance among all considered systems, an itinerant electron magnetism is required around the interface to lower the total energy, and accordingly, anti-ferromagnetic coupling is preferred. The significant difference in property between NFB(100)/Fe and NFB(100)/Co is attributed to the difference between their interface structures, optimized interlayer distances, and magnetic stiffness of TM layers.
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Submitted 17 December, 2015; v1 submitted 20 November, 2015;
originally announced November 2015.
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Loop Current and Antiferromagnetic States in Fermionic Hubbard Model with Staggered Flux at Half Filling
Authors:
Yuta Toga,
Hisatoshi Yokoyama
Abstract:
Anticipating realization of interacting fermions in an optical lattice with a large gauge field, we consider phase transitions and loop currents in a two-dimensional S=1/2 fermionic-Hubbard model with $π$/2-staggered flux at half filling. We use a variational Monte Carlo method, which is reliable even for strong correlations. As a trial wave function, a coexistent state of antifferomagnetic and st…
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Anticipating realization of interacting fermions in an optical lattice with a large gauge field, we consider phase transitions and loop currents in a two-dimensional S=1/2 fermionic-Hubbard model with $π$/2-staggered flux at half filling. We use a variational Monte Carlo method, which is reliable even for strong correlations. As a trial wave function, a coexistent state of antifferomagnetic and staggered-flux orders is studied. In a strongly correlated regime, the ground state becomes an insulating coexistent state with loop currents. By comparing fermions with bosons, we discuss an important role of Pauli principle.
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Submitted 13 November, 2015;
originally announced November 2015.
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Dynamical instability in the S=1 Bose-Hubbard model
Authors:
Rui Asaoka,
Hiroki Tsuchiura,
Makoto Yamashita,
Yuta Toga
Abstract:
We study the dynamical instabilities of superfluid flows in the S=1 Bose-Hubbard model. The time evolution of each spin component in a condensate is calculated based on the dynamical Gutzwiller approximation for a wide range of interactions, from a weakly correlated regime to a strongly correlated regime near the Mott-insulator transition. Owing to the spin-dependent interactions, the superfluid f…
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We study the dynamical instabilities of superfluid flows in the S=1 Bose-Hubbard model. The time evolution of each spin component in a condensate is calculated based on the dynamical Gutzwiller approximation for a wide range of interactions, from a weakly correlated regime to a strongly correlated regime near the Mott-insulator transition. Owing to the spin-dependent interactions, the superfluid flow of the spin-1 condensate decays at a different critical momentum from a spinless case when the interaction strength is the same. We furthermore calculate the dynamical phase diagram of this model and clarify that the obtained phase boundary has very different features depending on whether the average number of particles per site is even or odd. Finally, we analyze the density and spin modulations that appear in association with the dynamical instability. We find that spin modulations are highly sensitive to the presence of a uniform magnetic field.
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Submitted 2 February, 2016; v1 submitted 29 April, 2015;
originally announced April 2015.
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Parallelized Stochastic Cutoff Method for Long-Range Interacting Systems
Authors:
Eishin Endo,
Yuta Toga,
Munetaka Sasaki
Abstract:
We present a method to parallelize the stochastic cutoff (SCO) method, which is a Monte-Carlo method for long-range interacting systems. After interactions are eliminated by the SCO method, we subdivide the lattice into non-interacting interpenetrating sublattices. This subdivision enables us to parallelize Monte-Carlo calculation in the SCO method. Such subdivision is found by numerically solving…
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We present a method to parallelize the stochastic cutoff (SCO) method, which is a Monte-Carlo method for long-range interacting systems. After interactions are eliminated by the SCO method, we subdivide the lattice into non-interacting interpenetrating sublattices. This subdivision enables us to parallelize Monte-Carlo calculation in the SCO method. Such subdivision is found by numerically solving the vertex coloring of a graph created by the SCO method. We use an algorithm proposed by Kuhn and Wattenhofer to solve the vertex coloring by parallel computation. The present method was applied to a two-dimensional magnetic dipolar system on an $L\times L$ square lattice to examine its parallelization efficiency. The result showed that, in the case of L=2304, the speed of computation increased about 102 times by parallel computation with 288 processors.
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Submitted 26 June, 2015; v1 submitted 11 March, 2015;
originally announced March 2015.
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Effects of trace elements on the crystal field parameters of Nd ions at the surface of Nd$_2$Fe$_{14}$B grains
Authors:
Yuta Toga,
Tsuneaki Suzuki,
Akimasa Sakuma
Abstract:
Using first-principles calculations, we investigate the positional dependence of trace elements such as O and Cu on the crystal field parameter $A_2^0$, proportional to the anisotropy constant $K_u$ of Nd ions placed at the surface of Nd$_2$Fe$_{14}$B grains. The results suggest the possibility that the $A_2^0$ parameter of Nd ions at the (001) surface of Nd$_2$Fe$_{14}$B grains exhibits a negativ…
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Using first-principles calculations, we investigate the positional dependence of trace elements such as O and Cu on the crystal field parameter $A_2^0$, proportional to the anisotropy constant $K_u$ of Nd ions placed at the surface of Nd$_2$Fe$_{14}$B grains. The results suggest the possibility that the $A_2^0$ parameter of Nd ions at the (001) surface of Nd$_2$Fe$_{14}$B grains exhibits a negative value when the O or Cu atom is located near the surface, closer than its equilibrium position. At the (110) surface, however, O atoms located at the equilibrium position provide a negative $A_2^0$, while for Cu additions $A_2^0$ remains positive regardless of Cu's position. Thus, Cu atoms are expected to maintain a positive local $K_u$ of surface Nd ions more frequently than O atoms when they approach the grain surfaces in the Nd-Fe-B grains.
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Submitted 9 June, 2015; v1 submitted 27 February, 2015;
originally announced February 2015.
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Density Modulations Associated with the Dynamical Instability in the Bose-Hubbard Model
Authors:
Rui Asaoka,
Hiroki Tsuchiura,
Makoto Yamashita,
Yuta Toga
Abstract:
A superfluid flow beyond a critical momentum in an optical lattice decays drastically by the interplay between nonlinearity due to the interparticle interactions in Bose-Einstein condensate and periodicity of the lattice; this instability is called dynamical instability. The complex density modulational profiles after the condensate becomes unstable observed experimentally is not completely unders…
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A superfluid flow beyond a critical momentum in an optical lattice decays drastically by the interplay between nonlinearity due to the interparticle interactions in Bose-Einstein condensate and periodicity of the lattice; this instability is called dynamical instability. The complex density modulational profiles after the condensate becomes unstable observed experimentally is not completely understood, while the dynamical instability has been studied theoretically and experimentally. In this paper, we analyze the density modulation of condensates as a precursor of the dynamical instability in the two-dimensional Bose-Hubbard model. Our analysis has clarified the unexplored properties of the density modulations associated with the dynamical instability at low filling and in a wide range of interactions, while the previous works have analyzed the density modulation on the basis of Gross-Pitaevskii equation under the specific condition that one-dimensional optical lattice is very shallow and the filling is very large. The numerical simulations based on the dynamical Gutzwiller approximation elucidate that the principal mode of density modulation highly depends on interaction strength U and the momentum acceleration rate. We briefly discuss these features with the stability phase diagram calculated on the basis of the Bogoliubov theory.
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Submitted 28 October, 2014;
originally announced October 2014.
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Mott Transition and Spin Structures of Spin-1 Bosons in Two-Dimensional Optical Lattice at Unit Filling
Authors:
Yuta Toga,
Hiroki Tsuchiura,
Makoto Yamashita,
Kensuke Inaba,
Hisatoshi Yokoyama
Abstract:
We study the ground state properties of spin-1 bosons in a two-dimensional optical lattice, by applying a variational Monte Carlo method to the S=1 Bose-Hubbard model on a square lattice at unit filling. A doublon-holon binding factor introduced in the trial state provides a noticeable improvement in the variational energy over the conventional Gutzwiller wave function and allows us to deal effect…
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We study the ground state properties of spin-1 bosons in a two-dimensional optical lattice, by applying a variational Monte Carlo method to the S=1 Bose-Hubbard model on a square lattice at unit filling. A doublon-holon binding factor introduced in the trial state provides a noticeable improvement in the variational energy over the conventional Gutzwiller wave function and allows us to deal effectively with the inter-site correlations of particle densities and spins. We systematically show how spin-dependent interactions modify the superfluid-Mott insulator transitions in the S=1 Bose-Hubbard model due to the interplay between the density and spin fluctuations of bosons. Furthermore, regarding the magnetic phases in the Mott region, the calculated spin structure factor elucidates the emergence of nematic and ferromagnetic spin orders for antiferromagnetic ($U_2>0$) and ferromagnetic ($U_2<0$) couplings, respectively.
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Submitted 5 April, 2012; v1 submitted 5 April, 2012;
originally announced April 2012.