Exact muffin-tin orbital based fully relativistic simulation of device materials: Electronic charge and spin current

Zhiyi Chen, Qingyun Zhang, Yu Zhang, Lei Wang, Mankun Sang, and Youqi Ke
Phys. Rev. B 102, 035405 – Published 2 July 2020
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Abstract

We report the implementation of the fully relativistic exact muffin-tin orbital (EMTO) method for both first-principles electronic structure and quantum transport simulation of magnetic and nonmagnetic device materials. We consider a device-material system containing the inevitable atomic disorders in contact with different electrode materials. The Kohn-Sham Dirac equations for both cases with and without spin polarization are self-consistently solved for the central device-material system with the Green's function method. The fully relativistic charge-current density, conventional Pauli spin current density, and transmission coefficient are formulated with the nonequilibrium Green's function technique. To treat the influence of disordered defects/impurities, we combine the nonequilibrium Green's function in the Keldysh space with the coherent potential approximation, and account for the multiple disorder scattering by vertex corrections to a two-Green's-function correlator to calculate the disorder-averaged charge and spin current density. As a demonstration of the present implementation, we calculate the electronic structure of the bulk Pt, Co, and HgTe and Rashba-type surface states of Au and Ag/Ag2Bi1 alloy surfaces. We find that the EMTO electronic structures of all the calculated systems agree well with the results of the projector-augmented wave method. The electronic charge and spin transport implementations are tested with perfect and disordered Cu/Co/Pt/Cu junctions. The important effects of interface and atomic disorders are illustrated for the spin transport in the presence of relativistic effects. The implementation of the fully relativistic EMTO-based device-material simulation provides an important tool for analyzing both the charge and spin transport through nanostructures and materials, significantly extending the capability of first-principles material design for spintronic device applications.

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  • Received 13 April 2020
  • Revised 28 May 2020
  • Accepted 16 June 2020

DOI:https://doi.org/10.1103/PhysRevB.102.035405

©2020 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Zhiyi Chen1,2,4,*, Qingyun Zhang1,*, Yu Zhang1, Lei Wang3, Mankun Sang1, and Youqi Ke1,2,4,†

  • 1School of Physical Science and Technology, ShanghaiTech University, Shanghai 201210, China
  • 2Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai 201800, China
  • 3State Key Laboratory for Mechanical Behavior of Materials, Center for Spintronics and Quantum Systems, Xi'an Jiaotong University, No. 28 Xianning West Road Xi'an, Shaanxi 710049, China
  • 4University of Chinese Academy of Sciences, Beijing 100049, China

  • *These two authors contributed equally to this work.
  • keyq@shanghaitech.edu.cn

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Issue

Vol. 102, Iss. 3 — 15 July 2020

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