Electronic and thermodynamic properties of β-Ga2O3

Electronic and thermodynamic properties of β-Ga2O3 are investigated in the framework of density functional theory. The equilibrium structural parameters and Debye temperature are obtained through fitting of the energy surface to the equation of state. Analysis of the band structure shows the valence band maximum to be degenerate at Γ and M, whereas the conduction band minimum is predicted to be at Γ. The valence band is almost flat, indicating a rather large effective mass for holes, whereas the calculated electron effective mass comes out to be about 0.12, expressed in units of the free electron mass.