First Principles Study on the Electronic Structure and Properties of Sr- and Mg- Doped LaGaO3

Abstract

The structure and electronic properties of Sr- and Mg- doped LaGaO3 was studied by employing first-principles calculations based on density functional theory (DFT) to elucidate the effect of doping and oxygen vacancy formation. The density of states analysis shows the system to be an insulator and becomes a wide gap semiconductor after the oxygen vacancy formation accompanied by emergence of a new state above the Fermi energy due to electron donation from the dopant.