Theoretical prediction of the structural, electronic and optical properties of SnB2O4 (B = Mg, Zn, Cd)

摘要: Abstract The structural, electronic and optical properties of the cubic spinels SnB2O4, with B = Mg, Zn Cd, were studied by means full-potential (linear) augmented plane wave plus local orbitals method within density generalized gradient approximations for exchange-correlation potential. Engel–Vosko form approximation (EV-GGA), which better optimizes potential band structures, was also used. results bulk properties, including lattice constants, internal parameters, moduli their pressure derivatives are in good agreement literature data. structures show a direct gap (Γ–Γ) three compounds. computed gaps using EV-GGA significant improvement over more common GGA. All calculated increase increasing fit well to quadratic function. Analysis states revealed that lowering from SnMg2O4 SnZn2O4 SnCd2O4 can be attributed p–d mixing upper valence SnCd2O4. We present calculations frequency-dependent complex dielectric function ɛ(ω). find values zero-frequency limit ɛ1(0) decreasing energy gap. origin peaks spectra is determined terms structures.