First-principles density functional theory with PAW in VASP; GGA-PBE exchange-correlation; DFT-D2 van der Waals correction; SOC included/omitted for comparison; Berry phase polarization under out-of-plane electric field; structural relaxation.VASP
First-principles density functional theory with PAW in VASP; GGA-PBE exchange-correlation; DFT-D2 van der Waals correction; SOC included/omitted for comparison; Berry phase polarization under out-of-plane electric field; structural relaxation.VASP
First-principles density functional theory with PAW in VASP; GGA-PBE exchange-correlation; DFT-D2 van der Waals correction; SOC included/omitted for comparison; Berry phase polarization under out-of-plane electric field; structural relaxation.VASP
First-principles density functional theory with PAW in VASP; GGA-PBE exchange-correlation; DFT-D2 van der Waals correction; SOC included/omitted for comparison; Berry phase polarization under out-of-plane electric field; structural relaxation.VASP
