2018/07/27 by Jeongjae Lee, Lee, Jeongjae, Bartomeu Monserrat +9
Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Physics of Superconductivity and Magnetism #Superconductivity in MgB2 and Alloys
paper · pdf · doi:10.48550/arxiv.1807.10856
openalex publication_date 2018/07/27 · openalex created_date 2022/09/24 · openalex updated_date 2026/07/28
We present a comprehensive ab initio investigation on Mg3Bi2, a\npromising Mg-ion battery anode material with high rate capacity. Through\ncombined DFT (PBE, HSE06) and G0W0 electronic structure calculations, we\nfind that Mg3Bi2 is likely to be a small band gap semiconductor.\n DFT-based defect formation energies indicate that Mg vacancies are likely to\nform in this material, with relativistic spin-orbit coupling significantly\nlowering the defect formation energies. We show that a transition state\nsearching methodology based on the hybrid eigenvector-following approach can be\nused effectively to search for the transition states in cases where full\nspin-orbit coupling is included. Mg migration barriers found through this\nhybrid eigenvector-following approach indicate that spin-orbit coupling also\nlowers the migration barrier, decreasing it to a value of 0.34 eV with\nspin-orbit coupling. Finally, recent experimental results on Mg diffusion are\ncompared to the DFT results and show good agreement. This work demonstrates\nthat vacancy defects and the inclusion of relativistic spin-orbit coupling in\nthe calculations have a profound effect in Mg diffusion in this material. It\nalso sheds light on the importance of relativistic spin-orbit coupling in\nstudying similar battery systems where heavy elements play a crucial role.\n