First principles calculations of structural, electronic and optical properties of BaF2 scintillator crystal at ambient conditions.

Abstract: In this paper some structural, electronic and optical properties of BaF2 scintillator crystal have been calculated in cubic phase. Calculations were performed in DFT framework using FP-LAPW method and GGA and GGA+U approximations for exchange-correlation potential. In structural calculation part, optimum lattice constant and bulk modulus were calculated and these quantities are in good agreement with experimental and theoretical values. In electronic calculation part, energy band structure has been obtained along high symmetry points in k-space. Electronic and optical results with calculated energy gap by a semi-empirical method show that obtained energy gap of both GGA and GGA+U approximations is in good agreement with experimental values and band gap increases with increasing pressure. Also, in this work some optical properties of BaF2 compound such as dielectric function, energy loss function, optical conductivity and refractive index have been obtained. The peaks of optical conductivity are in good agreement with experimental results from reflectance spectroscopy of BaF2 compound. The obtained refractive index is in very good agreement with experimental values in the wavelength range 0.15–2.3μm. [Copyright &y& Elsevier]