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 $\Delta_1$ 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.Comment: 24 pages, 13 figure

Finite electric field effects in the large perpendicular magnetic anisotropy surface Pt/Fe/Pt(001): A first-principles study

金沢大学理工研究域数物科学系We investigate crystalline magnetic anisotropy in the electric field (EF) for the FePt surface which has a large perpendicular anisotropy, by means of the first-principles approach. Anisotropy is reduced linearly with respect to the inward EF, associated with the induced spin density around the Fe layer. Although the magnetic anisotropy energy (MAE) density reveals large variation around the atoms, the intrinsic contribution to the MAE is found to mainly come from the Fe layer. The surface without the capping Pt layer also shows similar linear dependence. © 2009 The American Physical Society

Magnetic anisotropy of Fe/Pt (001) and Pt/Fe/Pt (001) using a first-principles approach

金沢大学理工研究域　数物科学系We investigated the magnetic anisotropy of an iron layer on a Pt(001) surface and some related systems by employing the local spin density approximation in a theoretical ab initio approach. We found that the surface system Pt/Fe/Pt (001) showed a perpendicular magnetic anisotropy and its anisotropy energy per iron atom amounted to a value which is 2 times larger than the value of bulk FePt. The surface relaxation much enhances the anisotropy energies, related to a large attractive force between the iron and platinum layers. A remarkable cap effect-that the covering platinum layer changes anisotropy energy-was also found to exist. We investigated the microscopic origin of the perpendicular anisotropy in relation to the local densities of states of the Fe atom. These quantities were discussed as a fingerprint of magnetic anisotropy in comparison with the results of the Fe chain at the step edge on a vicinal surface Pt(664). The atomic orbital magnetic moments were enhanced at the respective surface atoms. © 2008 The American Physical Society

Spin-splitting band dispersions of the heavy elements on Si(111)-(1×1) surface

金沢大学大学院自然科学研究科　We have carried out the first-principles fully relativistic electronic structure calculations for the surfaces, R/Si(111) (R = Pb and Bi). The band dispersions of the surface states in the bulk band gap shows the large spin splitting, associated with the spin-orbit interaction on the atoms of the overlayer. Besides the usual Rashba effect around the center of the surface Brillouin zone, the vortical spin polarizations were obtained around the M ̄ points. At the K̄, associated with the symmetry, the complete out-of-plane spin polarization was obtained for the surface states. © 2010 IOP Publishing Ltd

Electric-field effects on magnetic anisotropy in Pd/Fe/Pd(0 0 1) surface

金沢大学理工研究域数物科学系Electric-field (EF) effects have been studied on magnetic anisotropy in the metallic surfaces Pt/Fe/Pt(0 0 1) and Pd/Fe/Pd(0 0 1) by means of the first-principles electronic structure calculation which employs the generalized gradient approximation. The variation of anisotropy energy with respect to the EF is found to be opposite to each other. The modulus rate of the variation is larger by a few factors in the Pt substrate than in the Pd one. These results agree qualitatively well with the available experimental data. The electronic structures are presented and the origins in EF effects are discussed along a line of the second perturbative fashion. © 2011 IOP Publishing Ltd

Electronic and magnetic properties of the topological semimetal SmMg2_2Bi2_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 $\chi(T)$ 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.Comment: 10 pages, 7 figure