論文

査読有り
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
  • Akitaka Nakanishi
  • ,
  • Hiroshi Katayama-Yoshida

80
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
DOI
https://doi.org/10.1143/JPSJ.80.053706
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000290435500007&DestApp=WOS_CPL
ID情報
  • DOI : 10.1143/JPSJ.80.053706
  • ISSN : 0031-9015
  • Web of Science ID : WOS:000290435500007

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