arXiv subjects

Masafumi Shirai

Publications and source records attributed to Masafumi Shirai.

15 recordsLinked to original sources

arXiv2025

CoRuTiGe: A Possible Spin Gapless Semiconductor

We report experimental and theoretical investigations on the quaternary Heusler alloy CoRuTiGe, synthesized using the arc melting technique. Crystal structure analysis reveals a tetragonal structure at room temperature. Magnetization measurements as a function of temperature and magnetic field indicate ferromagnetic nature with a saturation magnetization of 0.681 mB/f.u. at 5 K. The temperature dependence of electrical resistivity shows a nearly linear decrease in the high-temperature range, indicating the spin gapless semiconductor like behavior of the material. This SGS nature is further supported by the temperature-independent carrier concentration and mobility. Hall effect analysis reveals that the anomalous Hall effect in CoRuTiGe arises from both intrinsic and extrinsic mechanisms. Additionally, a well-defined symmetric negative magnetoresistance is observed at low temperatures. These findings suggest that CoRuTiGe holds significant promise for spintronic applications.

cond-mat.mtrl-sci↗

arXiv2025

Low-Moment Semiconducting Properties of Quaternary Heusler Alloy CoRuTiSn

We investigate structural, magnetic and transport properties of CoRuTiSn equiatomic quaternary Heusler alloy. CoRuTiSn was synthesized by arc-melt technique. The room temperature powder XRD pattern was analyzed, and it was found that CoRuTiSn has a tetragonal crystal structure. Magnetic measurements show non-zero but small hysteresis indicating CoRuTiSn as a soft ferromagnetic with a Curie temperature of ~200 K. The magnetic moment determined from magnetization data is found to be 0.84 μB/f.u. at 4 K, which is close to the value, calculated using first principles calculations. Electrical resistivity decreases with temperatures, indicating semiconducting nature of CoRuTiSn. Hall effect measurements show anomalous behavior, consistent with the ferromagnetic nature of the sample. The low moment ferromagnetic semiconducting nature of CoRuTiSn could make this material promising for semiconducting spintronics.

cond-mat.mtrl-sci↗

arXiv2023

Ballistic spin-transport properties of magnetic tunnel junctions with MnCr-based ferrimagnetic quaternary Heusler alloys

We investigate the suitability of nearly half-metallic ferrimagnetic quaternary Heusler alloys, CoCrMnZ (Z=Al, Ga, Si, Ge) to assess the feasibility as electrode materials of MgO-based magnetic tunnel junctions (MTJ). Low magnetic moments of these alloys originated from the anti-ferromagnetic coupling between Mn and Cr spins ensure a negligible stray field in spintronics devices as well as a lower switching current required to flip their spin direction. We confirmed mechanical stability of these materials from the evaluated values of elastic constants, and the absence of any imaginary frequency in their phonon dispersion curves. The influence of swapping disorders on the electronic structures and their relative stability are also discussed. A high spin polarization of the conduction electrons are observed in case of CoCrMnZ/MgO hetrojunctions, independent of terminations at the interface. Based on our ballistic transport calculations, a large coherent tunnelling of the majority-spin $s$-like $Δ_1$ states can be expected through MgO-barrier. The calculated tunnelling magnetoresistance (TMR) ratios are in the order of 1000\%. A very high Curie temperatures specifically for CoCrMnAl and CoCrMnGa, which are comparable to $bcc$ Co, could also yield a weaker temperature dependece of TMR ratios for CoCrMnAl/MgO/CoCrMnAl (001) and CoCrMnGa/MgO/CoCrMnGa (001) MTJ.

cond-mat.mtrl-sci↗

arXiv2023

Electronic and magnetic properties of the topological semimetal SmMg$_2$Bi$_2$

Dirac semimetals show nontrivial physical properties and can host exotic quantum states like Weyl semimetals and topological insulators under suitable external conditions. Here, by combining angle-resolved photoemission spectroscopy measurements (ARPES) and first-principle calculations, we demonstrate that Zintl-phase compound SmMg$_2$Bi$_2$ belongs to the close proximity to a topological Dirac semimetallic state. ARPES results show a Dirac-like band crossing at the zone-center near the Fermi level ($E_\mathrm {F}$) which is further confirmed by first-principle calculations. Theoretical studies also reveal that SmMg$_2$Bi$_2$ belongs to a $Z_2$ topological class and hosts spin-polarized states around the $E_\mathrm {F}$. Zintl's theory predicts that the valence state of Sm in this material should be Sm$^{2+}$, however we detect many Sm-4$f$ multiplet states (flat-bands) whose energy positions suggest the presence of both Sm$^{2+}$ and Sm$^{3+}$. It is also evident that these flat-bands and other dispersive states are strongly hybridized when they cross each other. Due to the presence of Sm$^{3+}$ ions, the temperature dependence of magnetic susceptibility $χ(T)$ shows Curie-Weiss-like contribution in the low temperature region, in addition to the Van Vleck-like behaviour expected for the Sm$^{2+}$ ions. The present study will help in better understanding of the electronic structure, magnetism and transport properties of related materials.

cond-mat.str-el↗

arXiv2023

Anisotropic magnetism and electronic structure of trigonal EuAl$_2$Ge$_2$ single crystals

The magnetic and electronic properties of the layered Zintl-phase compound EuAl$_2$Ge$_2$ crystallizing in the trigonal CaAl$_2$Si$_2$-type structure are reported. Our neutron-diffraction measurements show that EuAl$_2$Ge$_2$ undergoes A-type antiferromagnetic (AFM) ordering below $T_{\rm N} = 27.5(5)$~K, with the Eu moments (Eu$^{2+}$, $S = 7/2$) aligned ferromagnetically in the $ab$ plane. The $H = 0$ magnetic structure consists of trigonal AFM domains associated with $ab$-plane magnetic anisotropy and a field-induced reorientation of the Eu spins in the domains is evident at $T = 2$~K below the critical field $H_{c1} = 2.5(1)$ kOe. Electrical resistivity and ARPES measurements show that EuAl$_2$Ge$_2$ is metallic both above and below $T_{\rm N}$. In the AFM phase, we directly observe folded bands in ARPES due to the doubling of the magnetic unit cell along the $c$ axis with an enhancement of quasiparticle weight due to the complex change in the coupling between the magnetic moments and itinerant electrons on cooling below $T_{\rm N}$. The observed electronic structure is well reproduced by first-principle calculations, which also predict the presence of nontrivial electronic states near the Fermi level in the AFM phase with $Z_2$ topological numbers 1;(000).

cond-mat.str-el↗

arXiv2022

Topological electronic structure of YbMg$_2$Bi$_2$ and CaMg$_2$Bi$_2$

Zintl compounds have been extensively studied for their outstanding thermoelectric properties, but their electronic structure remains largely unexplored. Here, we present a detailed investigation of the electronic structure of the isostructural thermopower materials YbMg$_2$Bi$_2$ and CaMg$_2$Bi$_2$ using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT). The ARPES results show a significantly smaller Fermi surface and Fermi velocity in CaMg$_2$Bi$_2$ than in YbMg$_2$Bi$_2$. Our ARPES results also reveal that in the case of YbMg$_2$Bi$_2$, Yb-4$f$ states reside well below the Fermi level and likely have a negligible impact on transport properties. To properly model the position of 4$f$-states, as well as the overall electronic structure, a Hubbard $U$ at the Yb sites and spin-orbit coupling (SOC) have to be included in the DFT calculations. Interestingly, the theoretical results reveal that both materials belong to a $Z_2$ topological class and host robust topological surface states around $E_\mathrm {F}$. Due to the intrinsic hole doping, the topological states reside above the Fermi level, inaccessible by ARPES. Our results also suggest that in addition to SOC, vacancies and the resulting hole doping play an important role in the transport properties of these materials.

cond-mat.mtrl-sci↗

arXiv2021

IrCrMnZ (Z=Al, Ga, Si, Ge) Heusler alloys as electrode materials for MgO-based magnetic tunneling junctions: A first-principles study

We study IrCrMnZ (Z=Al, Ga, Si, Ge) systems using first-principles calculations from the perspective of their application as the electrode materials of MgO-based MTJs. These materials have highly spin-polarized conduction electrons with partially occupied $Δ_1$ band, which is important for coherent tunneling in parallel magnetization configuration. The Curie temperatures of IrCrMnAl and IrCrMnGa are very high (above 1300 K) as predicted from mean-field-approximation. The stability of ordered phase against various antisite disorders has been investigated. We discuss here the effect of "spin-orbit-coupling" on the electronic structure around Fermi level. Further, we investigate the electronic structure of IrCrMnZ/MgO heterojunction along (001) direction. IrCrMnAl/MgO and IrCrMnGa/MgO maintain half-metallicity even at the MgO interface, with no interfacial states at/around Fermi level in the minority-spin channel. Large majority-spin conductance of IrCrMnAl/MgO/IrCrMnAl and IrCrMnGa/MgO/IrCrMnGa is reported from the calculation of ballistic spin-transport property for parallel magnetization configuration. We propose IrCrMnAl/MgO/IrCrMnAl and IrCrMnGa/MgO/IrCrMnGa as promising MTJs with a weaker temperature dependence of tunneling magnetoresistance ratio, owing to their very high Curie temperatures.

cond-mat.mtrl-sci↗

arXiv2020

Ab-initio study of electronic and magnetic properties of Mn$_2$RuZ/MgO (001) heterojunctions (Z= Al, Ga, Si, Ge)

Using first-principles calculations, we studied Mn$_2$RuZ (Z=Al, Ga, Si, Ge) and their heterojunctions with MgO along (001) direction. All these alloys possess Hg$_2$CuTi-type inverse Heusler alloy structure and ferrimagnetic ground state. Our study reveals the half-metallic electronic structure with highly spin-polarized $Δ_1$ band, which is robust against atomic disorder. Next we studied the electronic structure of Mn$_2$RuAl/MgO and Mn$_2$RuGe/MgO heterojunctions. We found that the MnAl- or MnGe-terminated interface is energetically more favorable compared to the MnRu-terminated interface. Interfacial states appear at the Fermi level in the minority-spin gap for the Mn$_2$RuGe/MgO junction. We discuss the origin of these interfacial states in terms of local environment around each constituent atom. On the other hand, in the Mn$_2$RuAl/MgO junction, high spin polarization of bulk Mn$_2$RuAl is preserved independent of its termination.

cond-mat.mtrl-sci↗

arXiv2020

Structural and magnetic properties of epitaxial films of CoIrMnAl equiatomic quaternary Heusler alloy designed from first-principles calculation

MgO-barrier magnetic tunnel junctions with half-metallic Heusler alloy electrodes attracted much attentions for spintronics applications. However, a couples of issues related to materials still remain to be resolved for practical uses. Recently, quarterly equiatomic Heusler alloys attracted attentions as advanced Heusler alloys. CoIrMnZ (Z = Al, Si, Ga, and Ge) half-metallic Heusler alloys were designed and predicted to have moderate Curie temperatures and to be a lattice-matched with the MgO barrier, being advantageous to traditional Co2 Heusler alloys [T. Roy et al., J. Magn. Magn. Mater. 498, 166092 (2020)]. Here we experimentally investigated structure and magnetic properties for thin films of one of those alloys, CoIrMnAl with a sputtering deposition. We successfully obtained the films with the B2 chemical ordering even with no post-annealing process. The lattice constant for the films annealed at 500-600$^\circ$C approximates the predicted values. The magnetization at 10 K was near 500 kA/m and the Curie temperature was approximately 400 K were observed, which were about 70% of the values predicted for the fully ordered structure. The magnetic properties observed in those B2 ordered films were well explained by ferrimagnetism appeared in B2 ordered CoIrMnAl with full-swap disorders of Co-Ir and Mn-Al and almost full-swap disorder of Co-Mn, predicted from the first-principles calculations.

cond-mat.mtrl-sci↗

arXiv2020

Lattice Softening in Metastable bcc CoxMn100-x(001) Ferromagnetic Layers for a Strain-Less Magnetic Tunnel Junction

In spintronics, one of the long standing questions is why the MgO-based magnetic tunnel junction (MTJ) is almost the only option to achieve a large tunnelling magnetoresistance (TMR) ratio at room temperature (RT) but not as large as the theoretical prediction. This study focuses on the development of an almost strain-free MTJ using metastable bcc CoxMn100-x ferromagnetic films. We have investigated the degree of crystallisation in MTJ consisting of CoxMn100-x/MgO/CoxMn100-x (x = 66, 75, 83 and 86) in relation to their TMR ratios. Cross-sectional high resolution transmission electron microscopy (HRTEM) reveals that almost consistent lattice constants of these layers for 66 < x < 83 with maintaining large TMR ratios of 229% at RT, confirming the soft nature of the CoxMn100-x layer with some dislocations at the MgO/Co75Mn25 interfaces. For x = 86, on the other hand, the TMR ratio is found to be reduced to 142% at RT, which is partially attributed to the increased number of the dislocations at the MgO/Co86Mn14 interfaces and amorphous grains identified in the MgO barrier. Ab-initio calculations confirm the crystalline deformation stability across a broad compositional range in CoMn, proving the advantage of a strain-free interface for much larger TMR ratios.

cond-mat.mtrl-sci↗

arXiv2020

High tunnel magnetoresistance and magnetism in metastable bcc Co$_{1-x}$Mn$_x$-based magnetic tunnel junctions

Co-rich Co$_{1-x}$Mn$_x$ alloys have hcp or fcc disordered phases and those ferromagnetic orderings are significantly deteriorated with increasing Mn concentration $x$ in bulk. On the other hand, those metastable bcc phases show properties attractive to spintronics, e.g., high tunnel magnetoresistance (TMR) ratio of more than 200% (600%) at 300 K (10 K) in magnetic tunnel junctions (MTJs) with the $x$ = 0.25 bcc alloy electrodes [Kunimatsu et al., Appl. Phys. Express 13, 083007 (2020)]. Here, we report systematic study of structure and magnetism for epitaxial thin films as well as the TMR effect in MgO(001)-barrier MTJs with electrodes comprising those bcc films. The single phase bcc Co$_{1-x}$Mn$_x$(001) films were pseudomorphically grown on Cr(001) for 0.14 < $x$ < 0.50 with a sputtering technique. The magnetization was larger than that of pure Co for $x$ = 0.14-0.25 and deceased with further increasing $x$. This behavior mainly stemmed from the composition dependence of magnetic moment of Mn that exceeded 2 $μ_B$ at the maximum, unveiled by X-ray magnetic circular dichroism. Correspondingly, within the range of 0.25 < $x$ < 0.37, the TMR ratio decreased from 620% (229%) to 450% (194%) at 10 K (300 K) as $x$ increased. We discussed the relationship between the magnetism and high TMR ratio with different $x$ with the aid of the ab-initio band structure calculations.

cond-mat.mtrl-sci↗

arXiv2019

Magnetic tunnel junctions with a B2-ordered CoFeCrAl equiatomic Heusler alloy

The equiatomic quaternary Heusler alloy CoFeCrAl is a candidate material for spin-gapless semiconductors (SGSs). However, to date, there have been no experimental attempts at fabricating a junction device. This paper reports a fully epitaxial (001)-oriented MgO barrier magnetic tunnel junction (MTJ) with CoFeCrAl electrodes grown on a Cr buffer. X-ray and electron diffraction measurements show that the (001) CoFeCrAl electrode films with atomically flat surfaces have a $B2$-ordered phase. The saturation magnetization is 380 emu/cm$^3$, almost the same as the value given by the Slater--Pauling--like rule, and the maximum tunnel magnetoresistance ratios at 300 K and 10 K are 87% and 165%, respectively. Cross-sectional electron diffraction analysis shows that the MTJs have MgO interfaces with fewer dislocations. The temperature- and bias-voltage-dependence of the transport measurements indicates magnon-induced inelastic electron tunneling overlapping with the coherent electron tunneling. X-ray magnetic circular dichroism (XMCD) measurements show a ferromagnetic arrangement of the Co and Fe magnetic moments of $B2$-ordered CoFeCrAl, in contrast to the ferrimagnetic arrangement predicted for the $Y$-ordered state possessing SGS characteristics. Ab-initio calculations taking account of the Cr-Fe swap disorder qualitatively explain the XMCD results. Finally, the effect of the Cr-Fe swap disorder on the ability for electronic states to allow coherent electron tunneling is discussed.

cond-mat.mtrl-sci↗

arXiv2017

Electric-field-induced changes of magnetic moments and magnetocrystalline anisotropy in ultrathin cobalt films

In this study, the microscopic origins of the voltage-controlled magnetic anisotropy (VCMA) in 3d-ferromagnetic metals are revealed. Using in-situ X-ray fluorescence spectroscopy that provides a high quantum efficiency, electric-field-induced changes in orbital magnetic moment and magnetic dipole Tz terms in ultrathin Co films are demonstrated. An orbital magnetic moment difference of 0.013μB. was generated in the presence of electric fields of +(-)0.2 V/nm. The VCMA of Co was properly estimated by the induced change in orbital magnetic moment, according to the perturbation theory model. The induced change in magnetic dipole Tz term only slightly contributed to the VCMA in 3d-ferromagnetic metals.

cond-mat.mtrl-sci↗

arXiv2012

Origin of perpendicular magneto-crystalline anisotropy in L10-FeNi under tetragonal distortion

We investigated the origin of perpendicular magneto-crystalline anisotropy (MCA) in L10 ordered FeNi alloy using first-principles density-functional calculations. We found that the perpendicular MCA of L10-FeNi arises predominantly from the constituent Fe atoms, which is consistent with recent measurements of the anisotropy of the Fe orbital magnetic moment of L10-FeNi by x-ray magnetic circular dichroism. Analysis of the second-order perturbation of the spin-orbit interaction indicates that spin-flip excitations between the occupied majority-spin and unoccupied minority-spin bands make a considerable contribution to the perpendicular MCA as does the spin-conservation term in the minority-spin bands. Furthermore, the MCA energy increases as the in-plane lattice parameter decreases (increasing the axial ratio c/a). The increase in the MCA energy can be attributed to further enhancement of the spin-flip term due to modulation of the Fe d(xy) and d(x2-y2) orbital components around the Fermi level under the compressive in-plane distortion.

cond-mat.mtrl-sci↗

arXiv2012

A first-principles study of tunneling magnetoresistance in Fe/MgAl2O4/Fe(001) magnetic tunnel junctions

We investigated the spin-dependent transport properties of Fe/MgAl2O4/Fe(001) magnetic tunneling junctions (MTJs) on the basis of first-principles calculations of the electronic structures and the ballistic conductance. The calculated tunneling magnetoresistance (TMR) ratio of a Fe/MgAl2O4/Fe(001) MTJ was about 160%, which was much smaller than that of a Fe/MgO/Fe(001) MTJ (1600%) for the same barrier thickness. However, there was an evanescent state with delta 1 symmetry in the energy gap around the Fermi level of normal spinel MgAl2O4, indicating the possibility of a large TMR in Fe/MgAl2O4/Fe(001) MTJs. The small TMR ratio of the Fe/MgAl2O4/Fe(001) MTJ was due to new conductive channels in the minority spin states resulting from a band-folding effect in the two-dimensional (2-D) Brillouin zone of the in-plane wave vector (k//) of the Fe electrode. Since the in-plane cell size of MgAl2O4 is twice that of the primitive in-plane cell size of bcc Fe, the bands in the boundary edges are folded, and minority-spin states coupled with the delta 1 evanescent state in the MgAl2O4 barrier appear at k//=0, which reduces the TMR ratio of the MTJs significantly.

cond-mat.mes-hall↗