DFT calculations of structural, electronic, optical and elastic properties of scintillator materials BaCl2 and BaBr2

摘要: Detailed structural, electronic, optical and elastic properties with their pressure dependence of two barium halide scintillators are presented using first-principles calculations based on the density functional theory formalism. Only PBE-GGA results tally closest experimental a band gap 4.26 eV for BaBr2 4.96 BaCl2. The electron () hole effective masses determined to be 0.88 0.95 BaCl2 0.86 0.91 BaBr2. yields coefficient as −4.34 × 10−2 GPa−1 −3.77 BaCl2, respectively. All constants related parameters calculated both halides. clearly indicate anisotropy along three crystallographic directions these scintillators. scintillation compounds without doping discussed in light properties.