First-principles study of structural, electronic and optical properties of BaF2 in its cubic, orthorhombic and hexagonal phases

摘要: We present the results of a first-principles study on BaF2 in its stable (cubic) and high-pressure phases. A linear combination atomic orbitals approach framework density functional theory is employed for total energy calculations cubic, orthorhombic hexagonal phases BaF2. fitting surface to equation state yields lattice constant bulk modulus these at zero pressure which are good agreement with corresponding experimental values. Analysis band structure determines be direct-gap materials no metallization predicted occur pressures up 50 GPa. Furthermore, several peaks observed spectroscopic experiments have been identified interband transitions cubic The calculated mean value refractive index found increase going from