First-principles investigation of R2O3(ZnO)3 (R=Al, Ga, and In) in homologous series of compounds

Satoru Yoshioka, Kazuaki Toyoura, Fumiyasu Oba, Akihide Kuwabara, Katsuyuki Matsunaga, Isao Tanaka

研究成果: ジャーナルへの寄稿学術誌査読

12 被引用数 (Scopus)

抄録

Atomic and electronic structures of R2O3(ZnO)3 (R=Al, Ga, and In), which are included in homologous series of compounds, are investigated using first-principles calculations based on density functional theory. Three models with different R atom arrangements in the five-fold and four-fold coordination sites are examined. Al and Ga prefer the five-fold coordination sites. The formation energies are much larger than those of the competing phases, ZnR2O4, with a normal spinel structure. On the other hand, In2O3(ZnO)3 shows no clear site preference and can be more stable than the spinel at high temperatures when configurational entropy contribution is taken into account. Electronic states near the conduction band bottom are mainly composed of Zn-4s orbital in Al2O3(ZnO)3, while the contributions of Ga-4s and In-5s are comparable to Zn-4s in Ga2O3(ZnO)3 and In2O3(ZnO)3.

本文言語英語
ページ(範囲)137-142
ページ数6
ジャーナルJournal of Solid State Chemistry
181
1
DOI
出版ステータス出版済み - 1月 2008
外部発表はい

!!!All Science Journal Classification (ASJC) codes

  • 電子材料、光学材料、および磁性材料
  • セラミックおよび複合材料
  • 凝縮系物理学
  • 物理化学および理論化学
  • 無機化学
  • 材料化学

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