A first-principles study of the structural, elastic, electronic, vibrational, and optical properties of BaSe 1-x Te x

摘要: The structural, elastic, electronic, vibrational, and optical properties of BaSe1−xTex alloys are investigated by means the full-potential linearized augmented plane wave method. exchange–correlation effects treated with local density approximation, as well GGA-PBE, GGA-PBEsol, GGA + mBJ schemes generalized gradient approximation. Ternary compounds have not yet been synthesized. Improved predictions structural parameters obtained using GGA-PBEsol approach. Calculations electronic approach yield accurate results. wide-band-gap semiconductors a direct gap Γ–Γ. upper valence band is mainly due to Se p Te p states, while bottom conduction results essentially from Ba d states. dielectric function, refractive index, reflectivity, absorption coefficient, energy-loss function calculated in range 0–35 eV. increase x gives rise redshift spectra. exhibit reflective metals some energy ranges. static constant ɛ1(0) index n0 calculated. investigation elastic vibrational shows that ternary should be mechanically dynamically stable, elastically anisotropic, brittle, relatively soft.