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cond-mat.mtrl-sci2023
Closest Wannier functions to a given set of localized orbitals
Taisuke Ozaki
A non-iterative method is presented to calculate the closest Wannier functions (CWFs) to a given set of localized guiding functions, such as atomic orbitals, hybrid atomic orbitals…
cond-mat.mtrl-sci2023
Electronic band structure change with structural transition of buckled AuX monolayers induced by strain
Masahiro Fukuda, Taisuke Ozaki
This study investigates the strain-induced structural transitions of and the changes in electronic band structures of AuX (X=S, Se, Te, Si, Ge) and AuS…