TY - JOUR
T1 - First-principles calculations of finite temperature electronic structures and transport properties of Heusler alloy Co2MnSi
AU - Shinya, H.
AU - Kou, S.
AU - Fukushima, T.
AU - Masago, A.
AU - Sato, K.
AU - Katayama-Yoshida, H.
AU - Akai, H.
N1 - Funding Information:
The authors acknowledge the financial support from JST CREST (Grant Nos. JPMJCR1777, JPMJCR18I2, and JPMJCR17J5), the Future Research Initiative Group Support Project on "Computational Nano-Materials Design: New Strategic Materials" of Osaka University, MEXT KAKENHI (Grant No. 18K04926), and the "Program for Promoting Researches on the Supercomputer Fugaku" (Development of high-performance Permanent Magnets by large-scale Simulations and Data-driven approaches) by MEXT. H.S. thanks the financial support from the "Project to Female Researchers," Center for Gender Equality Promotion (TUMUG), Tohoku University. T.F. thanks the support from the "Building of Consortia for the Development of Human Resources in Science and Technology" and the Supercomputer Center, the Institute for Solid State Physics, the University of Tokyo. S.K. and H.A. thank the support from the "Elements Strategy Initiative Center for Magnetic Materials" (ESICMM, Grant No. JPMXP0112101004 by MEXT).
Funding Information:
The authors acknowledge the financial support from JST CREST (Grant Nos. JPMJCR1777, JPMJCR18I2, and JPMJCR17J5), the Future Research Initiative Group Support Project on “Computational Nano-Materials Design: New Strategic Materials” of Osaka University, MEXT KAKENHI (Grant No. 18K04926), and the “Program for Promoting Researches on the Supercomputer Fugaku” (Development of high-performance Permanent Magnets by large-scale Simulations and Data-driven approaches) by MEXT. H.S. thanks the financial support from the “Project to Female Researchers,” Center for Gender Equality Promotion (TUMUG), Tohoku University. T.F. thanks the support from the “Building of Consortia for the Development of Human Resources in Science and Technology” and the Supercomputer Center, the Institute for Solid State Physics, the University of Tokyo. S.K. and H.A. thank the support from the “Elements Strategy Initiative Center for Magnetic Materials” (ESICMM, Grant No. JPMXP0112101004_ by MEXT).
Publisher Copyright:
© 2020 Author(s).
PY - 2020/7/27
Y1 - 2020/7/27
N2 - In this study, we calculate the temperature-dependent electronic structures and transport properties of the Heusler alloy Co2MnSi on the basis of the Korringa-Kohn-Rostoker Green's function method combined with the coherent potential approximation (CPA). Temperature effects often have a significant influence on the spin-polarization properties of Heusler alloys. To incorporate the contributions of temperature effects, we first consider lattice vibrations and spin fluctuations. Using CPA, we can replace them with random displacements due to local phonons and local magnetic moment disorders, respectively. In the Co2MnSi Heusler alloy, we found that the band structures are smeared by the electron-phonon scattering process and the half-metallic property is eliminated by magnon excitations from the spin-up to spin-down states. Furthermore, we can estimate the electrical resistivity as a function of temperature in the scheme of linear response theory. Including the local phonon disorder, local moment disorder, and Mn-Co antisite disorder in CPA, we can reproduce the temperature-dependent resistivity observed by experiments.
AB - In this study, we calculate the temperature-dependent electronic structures and transport properties of the Heusler alloy Co2MnSi on the basis of the Korringa-Kohn-Rostoker Green's function method combined with the coherent potential approximation (CPA). Temperature effects often have a significant influence on the spin-polarization properties of Heusler alloys. To incorporate the contributions of temperature effects, we first consider lattice vibrations and spin fluctuations. Using CPA, we can replace them with random displacements due to local phonons and local magnetic moment disorders, respectively. In the Co2MnSi Heusler alloy, we found that the band structures are smeared by the electron-phonon scattering process and the half-metallic property is eliminated by magnon excitations from the spin-up to spin-down states. Furthermore, we can estimate the electrical resistivity as a function of temperature in the scheme of linear response theory. Including the local phonon disorder, local moment disorder, and Mn-Co antisite disorder in CPA, we can reproduce the temperature-dependent resistivity observed by experiments.
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U2 - 10.1063/5.0017862
DO - 10.1063/5.0017862
M3 - Article
AN - SCOPUS:85092924070
VL - 117
JO - Applied Physics Letters
JF - Applied Physics Letters
SN - 0003-6951
IS - 4
M1 - 042402
ER -