Effects of pressure on the structural, electronic, and optical properties of rhombohedral NdAlO3: Ab initio study

摘要

The effects of pressure on the electronic structure and optical properties for rhombohedral NdAlO3 have been calculated based on Heyd-Scuseria-Ernzerhof screened hybrid functional. Increasing pressure results in the reduction of lattice constants and band gap. It also leads to the increase of the bandwidth for higher valence bands and decrease of the density of states. The prominent peaks of dielectric function decrease and slightly shift toward to the higher energies. Static dielectric function and refraction index decrease with increasing pressure. Moreover, main peak of the reflectivity and plasmon energy have a little shift with the increase of the pressure.