Self-Interaction Corrected Electronic Structure and Energy Gap of CuAlO2 beyond Local Density Approximation

Abstract

We implemented a self-interaction correction (SIC) into first-principles calculation code to go beyond local density approximation and applied it to CuAlO 2 . Our simulation shows that the valence band width calculated within the SIC is narrower than that calculated without the SIC because the SIC makes the d -band potential deeper. The energy gap calculated within the SIC expands and is close to experimental data.