First-principles study of structural stabilities, electronic and elastic properties of BaF2 under high pressure

摘要: Abstract A theoretical investigation on the structural stabilities, electronic and elastic properties of BaF2 under high pressure is conducted using first-principles calculations based density functional theory (DFT) with plane wave basis set as implemented in CASTEP code. Our results demonstrate that sequence pressure-induced structure transition from fluorite (β) to PbCl2-type (α) structure, Ni2In-type (γ) structure. The pressures are 2.83 12.7 GPa, respectively. energy gap increases β α structures, then begin decreases γ above 60 GPa. band overlap metallization, however, does not occur up 210 GPa. effect β-BaF2 investigated.