Electronic structure of Eu²⁺-doped SrAl₂O₄ using modified Becke-Johnson exchange potential

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• 作者：Yuki Obukuro^a ; Shigenori Matsushima^a ; ^b ; ^{smatsu@kct.ac.jp" class="auth_mail} ; Hiroyuki Nakamura^c ; Masao Arai^d ; Hiroshi Yamada^e ; Chao-Nan Xu^e ; ^f
• 关键词：A. Oxide ; B. Ab initio calculation ; B. Supercell ; C. Electronic structure
• 刊名：Solid State Communications
• 出版年：May, 2014
• 年：2014
• 卷：186
• 期：Complete
• 页码：46-49
• 全文大小：1602 K

文摘

The optimized electronic structure of Eu²⁺-doped SrAl₂O₄ is calculated by using the modified Becke-Johnson potential combined with the local density approximation. The calculated minimum energy gap of SrAl₂O₄ is 6.9 eV, which is close to the experimental value (~6.5 eV). When a Eu atom replaces one of the Sr atoms, Eu 4f majority-spin states appear in the forbidden gap of SrAl₂O₄, which is estimated to be 5.5 eV above the valence band maximum. Considering spin-orbit coupling, Eu 4f majority-spin states decompose into two energy states and Eu 4f minority-spin states also appear in the band gap of SrAl₂O₄.