Density functional theory 3 First-principle density-functional theories Calculations 2 Electronic structure 2 Ab initio molecular dynamics 1 Arsenals 1 Atoms 1 B3LYP density functional 1 Behavioral research 1 Brillouin zones 1 Carbon 1 Critical pressures 1 Crystal lattices 1 Density-functional theory calculations 1 Device application 1 Dimethylammonium 1 Display devices 1 Electronic properties 1 Electronic.structure 1 Experimental values 1 External stimulus 1 Geometrical property 1 Geometry 1 Geometry optimization 1 Hydrostatic pressure 1 Hysteresis 1 In contexts 1 Local energy minima 1 Manganese compounds 1 Molecular dynamics 1