11/3/2023 0 Comments Bldc tool vsec race car mit![]() ![]() ![]() Theoretical study of band gap in CuAlO2: Pressure dependence and self-interaction correction The energy gap calculated within the SIC expands and is close to experimental data. 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. ![]() We implemented a self-interaction correction (SIC) into first-principles calculation code to go beyond local density approximation and applied it to CuAlO2. Self-Interaction Corrected Electronic Structure and Energy Gap of CuAlO2 beyond Local Density Approximation
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