Theoretical studies on the effect of pressure on the electronic structure and optical properties of orthorhombic SmAlO3

Abstract

We use Heyd-Scuseria-Ernzerhof screened hybrid functional to study the effects of pressure on the electronic structure and optical properties for orthorhombic SmAlO3. The results indicated that lattice constants and band gap decrease with the increase of pressure. According to the calculations of the optical properties, we find the prominent peaks of the real part and imaginary part of dielectric function decrease and have a little blue-shift. Static dielectric function decreases with increasing pressure. Main peak of the reflectivity slightly shifts toward to the lower energies with the increase of the pressure, while the plasmon energy moves in the opposite direction.