First-principles study on LaYbO3 as the localized f electrons containing system with MBJ-LDA + U approach
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- 作者：Yuki Obukuroa ; nc15001@student.miyazaki-u.ac.jp" class="auth_mail" title="E-mail the corresponding author ; Kakeru Ninomiyab ; Masao Araic ; Yuji Okuyamad ; Go Sakaie ; sakai-go@cc.miyazaki-u.ac.jp" class="auth_mail" title="E-mail the corresponding author ; Shigenori Matsushimaf ; smatsu@kct.ac.jp" class="auth_mail" title="E-mail the corresponding author
- 关键词：LaYbO3 ; First-principles energy band calculation ; Density of states ; Optical properties
- 刊名：Computational Materials Science
- 出版年：2017
- 出版时间：January 2017
- 年：2017
- 卷：126
- 期：Complete
- 页码：7-11
- 全文大小：698 K
文摘
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The band gap of LaYbO3 crystal was estimated to be 6.0 eV by the MBJ-LDA + U method.
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In the valence band, Yb 4f and O 2p orbitals were well hybridized each other.
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The absorption coefficient of LaYbO3 was also predicted for the first time.