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

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 cal...

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Published inMaterials research bulletin Vol. 44; no. 2
Main Authors 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
Format Journal Article
LanguageEnglish
Published United States 04.02.2009
Subjects
CERAMICS
CRYSTAL STRUCTURE
CRYSTALS
ELECTRONIC STRUCTURE
FERMI LEVEL
FORMATION HEAT
INDIUM IONS
INDIUM OXIDES
LAYERS
MATERIALS SCIENCE
SEMICONDUCTOR MATERIALS
X RADIATION
X-RAY DIFFRACTION
ZINC IONS
ZINC OXIDES
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Summary: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.
ISSN:0025-5408
1873-4227
DOI:10.1016/j.materresbull.2008.04.025