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

Research output: Contribution to journalArticle

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Abstract

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.

Original languageEnglish
Pages (from-to)137-142
Number of pages6
JournalJournal of Solid State Chemistry
Volume181
Issue number1
DOIs
Publication statusPublished - Jan 1 2008
Externally publishedYes

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Crystal atomic structure
Electronic states
Conduction bands
spinel
Electronic structure
Density functional theory
Entropy
Atoms
energy of formation
atomic structure
conduction bands
entropy
density functional theory
electronic structure
orbitals
Temperature
electronics
atoms
spinell

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

Cite this

First-principles investigation of R2O3(ZnO)3 (R=Al, Ga, and In) in homologous series of compounds. / Yoshioka, Satoru; Toyoura, Kazuaki; Oba, Fumiyasu; Kuwabara, Akihide; Matsunaga, Katsuyuki; Tanaka, Isao.

In: Journal of Solid State Chemistry, Vol. 181, No. 1, 01.01.2008, p. 137-142.

Research output: Contribution to journalArticle

Yoshioka, Satoru ; Toyoura, Kazuaki ; Oba, Fumiyasu ; Kuwabara, Akihide ; Matsunaga, Katsuyuki ; Tanaka, Isao. / First-principles investigation of R2O3(ZnO)3 (R=Al, Ga, and In) in homologous series of compounds. In: Journal of Solid State Chemistry. 2008 ; Vol. 181, No. 1. pp. 137-142.
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AB - 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.

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