Study of the hydrostatic pressure on orthorhombic IV–VI compounds including many-body effects

摘要: Abstract We performed a fully ab initio study of the relaxed volume optimization four orthorhombic IV–VI compounds (GeS, GeSe, α-SnS and SnSe), finding good agreement with experimental data from literature. Based on framework density functional theory pseudopotential approach, we constructed quasiparticle GW scheme to adjust band structure densities states systems at different pressures, discussing trends gaps, that show metallization. Also, within an effective two-particle equation for response function, which includes electron–hole interaction effects, included contributions real imaginary parts dielectric function absorption coefficient both, ambient higher pressures. Comparison experiments shows satisfactory degree agreement.