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Spin-Torque in Semilocal XC Functionals by reda boujliliba is a document available to read on EtoBox.

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The document presents a novel implementation of a spin-current-density-functional theory (SCDFT) within the Vienna ab-initio simulation package (VASP) to address the lack of spin torque in semilocal exchange-correlation functionals. This implementation features a U(1)×SU(2) gauge-invariant 2×2 exchange-correlation potential and demonstrates its effectiveness through applications to a Cr3 molecule and bulk MnO, revealing significant spin torque contributions. The work aims to enhance the theoretical framewor

Author

reda boujliliba

Language

EN