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

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概要

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• We implemented a self-interaction correction (SIC) into first-principles calculation code to go beyond local density approximation and applied it to CuAlO2. 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.

• 2011-05-15

著者

• Nakanishi Akitaka

  Division Of Frontier Materials Science Graduate School Of Engineering Science Osaka University

• Katayama-Yoshida Hiroshi

  Division of Frontier Materials Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan

関連論文

• Theoretical Evidences for Enhanced Superconducting Transition Temperature of CaSi_2 in a High-Pressure AlB_2 Phase(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
• Self-Interaction Corrected Electronic Structure and Energy Gap of CuAlO2 beyond Local Density Approximation
• Pressure-Induced Structural Transition and Enhancement of Energy Gap of CuAlO2

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