2011年5月
Self-Interaction Corrected Electronic Structure and Energy Gap of CuAlO2 beyond Local Density Approximation
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
- ,
- 巻
- 80
- 号
- 5
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1143/JPSJ.80.053706
- 出版者・発行元
- PHYSICAL SOC JAPAN
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.
- リンク情報
- ID情報
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- DOI : 10.1143/JPSJ.80.053706
- ISSN : 0031-9015
- Web of Science ID : WOS:000290435500007