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Title: Crystal and electronic band structures of homologous compounds Zn{sub k}In{sub 2}O{sub k+3} by Rietveld analysis and first-principle calculation

Abstract

Crystal structure of homologous compounds, Zn{sub 3}In{sub 2}O{sub 6,} Zn{sub 4}In{sub 2}O{sub 7}, Zn{sub 5}In{sub 2}O{sub 8}, Zn{sub 7}In{sub 2}O{sub 10}, and In{sub 2}O{sub 3} were refined by X-ray Rietveld analysis. Band structures of the homologous compounds were evaluated by first-principle calculation (Cambridge Serial Total Energy Package, CASTEP), using the structural data obtained from the Rietveld analysis. According to the results of CASTEP calculations, a sharp cut-off at the Fermi level could be observed when In{sup 3+} preferentially occupies the tetrahedral site (Zn{sub 3}In{sub 2}O{sub 6}(4)) or the trigonal bipyramid site (Zn{sub 3}In{sub 2}O{sub 6}(5)) in the (InZn{sub k})O{sub k+1}{sup +} layers. The cut-off at the Fermi level could not be observed when In{sup 3+} and Zn{sup 2+} are totally disordered at these sites. Electronic structure calculation suggested that Zn{sub 3}In{sub 2}O{sub 6}(4) is a good conductor and that Zn{sub 3}In{sub 2}O{sub 6}(5) is a poor conductor. Results of geometry optimization indicate that the formation enthalpy of Zn{sub 3}In{sub 2}O{sub 6}(4) was lower than that of Zn{sub 3}In{sub 2}O{sub 6}(5). Considering the electronic structure and the formation enthalpy, Zn{sub 3}In{sub 2}O{sub 6}(4) in which In{sup 3+} in the (InZn{sub k})O{sub k+1}{sup +} layer occupies the tetrahedral site preferentially, is likelymore » to be the favored structure.« less

Authors:
;  [1];  [1];  [1]
  1. Department of Chemical Science and Technology, Graduate School of Advanced Technology and Science, University of Tokushima, 2-1 Minami-Josanjima, Tokushima 770-8506 (Japan)
Publication Date:
OSTI Identifier:
21199685
Resource Type:
Journal Article
Journal Name:
Materials Research Bulletin
Additional Journal Information:
Journal Volume: 44; Journal Issue: 2; Other Information: DOI: 10.1016/j.materresbull.2008.04.025; PII: S0025-5408(08)00161-X; Copyright (c) 2008 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0025-5408
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CERAMICS; CRYSTAL STRUCTURE; CRYSTALS; ELECTRONIC STRUCTURE; FERMI LEVEL; FORMATION HEAT; INDIUM IONS; INDIUM OXIDES; LAYERS; SEMICONDUCTOR MATERIALS; X RADIATION; X-RAY DIFFRACTION; ZINC IONS; ZINC OXIDES

Citation Formats

Yoshinari, Atsushi, Ishida, Katsuya, Murai, Kei-ichiro, Department of Advanced Materials, Institute of Technology and Science, University of Tokushima, 2-1 Minami-Josanjima, Tokushima 770-8506, Moriga, Toshihiro, and Department of Advanced Materials, Institute of Technology and Science, University of Tokushima, 2-1 Minami-Josanjima, Tokushima 770-8506. Crystal and electronic band structures of homologous compounds Zn{sub k}In{sub 2}O{sub k+3} by Rietveld analysis and first-principle calculation. United States: N. p., 2009. Web. doi:10.1016/j.materresbull.2008.04.025.
Yoshinari, Atsushi, Ishida, Katsuya, Murai, Kei-ichiro, Department of Advanced Materials, Institute of Technology and Science, University of Tokushima, 2-1 Minami-Josanjima, Tokushima 770-8506, Moriga, Toshihiro, & Department of Advanced Materials, Institute of Technology and Science, University of Tokushima, 2-1 Minami-Josanjima, Tokushima 770-8506. Crystal and electronic band structures of homologous compounds Zn{sub k}In{sub 2}O{sub k+3} by Rietveld analysis and first-principle calculation. United States. doi:10.1016/j.materresbull.2008.04.025.
Yoshinari, Atsushi, Ishida, Katsuya, Murai, Kei-ichiro, Department of Advanced Materials, Institute of Technology and Science, University of Tokushima, 2-1 Minami-Josanjima, Tokushima 770-8506, Moriga, Toshihiro, and Department of Advanced Materials, Institute of Technology and Science, University of Tokushima, 2-1 Minami-Josanjima, Tokushima 770-8506. Wed . "Crystal and electronic band structures of homologous compounds Zn{sub k}In{sub 2}O{sub k+3} by Rietveld analysis and first-principle calculation". United States. doi:10.1016/j.materresbull.2008.04.025.
@article{osti_21199685,
title = {Crystal and electronic band structures of homologous compounds Zn{sub k}In{sub 2}O{sub k+3} by Rietveld analysis and first-principle calculation},
author = {Yoshinari, Atsushi and Ishida, Katsuya and Murai, Kei-ichiro and Department of Advanced Materials, Institute of Technology and Science, University of Tokushima, 2-1 Minami-Josanjima, Tokushima 770-8506 and Moriga, Toshihiro and Department of Advanced Materials, Institute of Technology and Science, University of Tokushima, 2-1 Minami-Josanjima, Tokushima 770-8506},
abstractNote = {Crystal structure of homologous compounds, Zn{sub 3}In{sub 2}O{sub 6,} Zn{sub 4}In{sub 2}O{sub 7}, Zn{sub 5}In{sub 2}O{sub 8}, Zn{sub 7}In{sub 2}O{sub 10}, and In{sub 2}O{sub 3} were refined by X-ray Rietveld analysis. Band structures of the homologous compounds were evaluated by first-principle calculation (Cambridge Serial Total Energy Package, CASTEP), using the structural data obtained from the Rietveld analysis. According to the results of CASTEP calculations, a sharp cut-off at the Fermi level could be observed when In{sup 3+} preferentially occupies the tetrahedral site (Zn{sub 3}In{sub 2}O{sub 6}(4)) or the trigonal bipyramid site (Zn{sub 3}In{sub 2}O{sub 6}(5)) in the (InZn{sub k})O{sub k+1}{sup +} layers. The cut-off at the Fermi level could not be observed when In{sup 3+} and Zn{sup 2+} are totally disordered at these sites. Electronic structure calculation suggested that Zn{sub 3}In{sub 2}O{sub 6}(4) is a good conductor and that Zn{sub 3}In{sub 2}O{sub 6}(5) is a poor conductor. Results of geometry optimization indicate that the formation enthalpy of Zn{sub 3}In{sub 2}O{sub 6}(4) was lower than that of Zn{sub 3}In{sub 2}O{sub 6}(5). Considering the electronic structure and the formation enthalpy, Zn{sub 3}In{sub 2}O{sub 6}(4) in which In{sup 3+} in the (InZn{sub k})O{sub k+1}{sup +} layer occupies the tetrahedral site preferentially, is likely to be the favored structure.},
doi = {10.1016/j.materresbull.2008.04.025},
journal = {Materials Research Bulletin},
issn = {0025-5408},
number = 2,
volume = 44,
place = {United States},
year = {2009},
month = {2}
}