First-principles investigation of R{sub 2}O{sub 3}(ZnO){sub 3} (R=Al, Ga, and In) in homologous series of compounds
- Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto 606-8501 (Japan)
Atomic and electronic structures of R{sub 2}O{sub 3}(ZnO){sub 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, ZnR{sub 2}O{sub 4}, with a normal spinel structure. On the other hand, In{sub 2}O{sub 3}(ZnO){sub 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 Al{sub 2}O{sub 3}(ZnO){sub 3}, while the contributions of Ga-4s and In-5s are comparable to Zn-4s in Ga{sub 2}O{sub 3}(ZnO){sub 3} and In{sub 2}O{sub 3}(ZnO){sub 3}. - Graphical abstract: R{sub 2}O{sub 3}(ZnO){sub 3} (R=Al, Ga, and In) in homologous series of compounds are investigated using first-principles calculations with special interest on preferred occupation sites of R, relative energetics with competing phases and electronic structures.
- OSTI ID:
- 21043869
- Journal Information:
- Journal of Solid State Chemistry, Vol. 181, Issue 1; Other Information: DOI: 10.1016/j.jssc.2007.11.006; PII: S0022-4596(07)00455-0; Copyright (c) 2007 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
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