2017年1月
First-principles study on LaYbO<inf>3</inf> as the localized f electrons containing system with MBJ–LDA + U approach
Computational Materials Science
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- 巻
- 126
- 号
- 開始ページ
- 7
- 終了ページ
- 11
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1016/j.commatsci.2016.09.005
- 出版者・発行元
- Computational Materials Science
© 2016 Elsevier B.V. The electronic structure of LaYbO 3 was investigated by the full potential linearized augmented plane wave plus local orbital (FLAPW + lo) method with the modified Becke–Johnson potential combined with the local density approximation correlation plus onsite Coulomb interaction (MBJ–LDA + U) for the sake of localized f electrons. This approach was suitable for evaluating electronic structure of LaYbO 3 system from view point of calculation cost and time. The band gap, the difference in energy between the valence band (VB) and conduction band (CB), was estimated to be 6.0 eV by the present method. The evaluated value was very close to the reported experimental value. In the VB, Yb 4f orbitals and O 2p orbitals were well hybridized each other to state predominantly. The lower potential region in CB was mainly composed of La 4f orbitals, while the upper region in CB was mainly consisted of La 5d orbitals.
- リンク情報
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- DOI
- https://doi.org/10.1016/j.commatsci.2016.09.005
- Web of Science
- https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000389089900002&DestApp=WOS_CPL
- URL
- https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84987943180&origin=inward
- ID情報
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- DOI : 10.1016/j.commatsci.2016.09.005
- ISSN : 0927-0256
- eISSN : 1879-0801
- Web of Science ID : WOS:000389089900002