Article: First principles calculation study on intrinsic spin Hall conductivity of β-W alloying with tantalum Journal: International Journal of Nanotechnology (IJNT) 2024 Vol.21 No.7/8/9/10/11/12 pp.470 - 477 Abstract: Spin Hall effect (SHE) is the conversion of charge current to spin current. Non-magnetic heavy transition metals (TMs) are expected to have large spin Hall conductivity (SHC) thanks to their large spin-orbit coupling (SOC). Among transition metals, β-W with A15 structure, has been reported to be among the materials that have large SHC, and SHCs of its alloys are even greater. In this work, SHCs of β-W and its alloys with Ta have been theoretically studied by the combination of the first principles calculation with the tight binding method. Two possible configurations of Ta in W sites are considered and the relative energetics between the configurations are calculated to estimate the thermodynamic average of SHCs using Boltzmann transport distribution. We find that SHC of Ta in the bcc site is much enhanced but gives less contribution to the thermodynamic average of SHC due to the large difference in total energy of the two configurations. Inderscience Publishers - linking academia, business and industry through research

Title: First principles calculation study on intrinsic spin Hall conductivity of β-W alloying with tantalum

Authors: Nguyen Huynh Tuan Anh; Ho Van Binh; Hua Thi Hoang Yen; Do Duc Cuong

Addresses: Faculty of Physics and Engineering Physics, University of Science, Vietnam National University Ho Chi Minh City (VNU-HCM), Ho Chi Minh City, 70000, Vietnam ' Faculty of Physics and Engineering Physics, University of Science, Vietnam National University Ho Chi Minh City (VNU-HCM), Ho Chi Minh City, 70000, Vietnam ' Faculty of Physics and Engineering Physics, University of Science, Vietnam National University Ho Chi Minh City (VNU-HCM), Ho Chi Minh City, 70000, Vietnam ' Faculty of Physics and Engineering Physics, University of Science, Vietnam National University Ho Chi Minh City (VNU-HCM), Ho Chi Minh City, 70000, Vietnam

Abstract: Spin Hall effect (SHE) is the conversion of charge current to spin current. Non-magnetic heavy transition metals (TMs) are expected to have large spin Hall conductivity (SHC) thanks to their large spin-orbit coupling (SOC). Among transition metals, β-W with A15 structure, has been reported to be among the materials that have large SHC, and SHCs of its alloys are even greater. In this work, SHCs of β-W and its alloys with Ta have been theoretically studied by the combination of the first principles calculation with the tight binding method. Two possible configurations of Ta in W sites are considered and the relative energetics between the configurations are calculated to estimate the thermodynamic average of SHCs using Boltzmann transport distribution. We find that SHC of Ta in the bcc site is much enhanced but gives less contribution to the thermodynamic average of SHC due to the large difference in total energy of the two configurations.

Keywords: SHC; spin Hall conductivity; ab initio; β-W; alloys; A15 structure.

DOI: 10.1504/IJNT.2024.146452

International Journal of Nanotechnology, 2024 Vol.21 No.7/8/9/10/11/12, pp.470 - 477

Published online: 30 May 2025 *

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Title: First principles calculation study on intrinsic spin Hall conductivity of β-W alloying with tantalum

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