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Chemical bonding in isostructural Li-containing ternary chalcogenides

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Abstract

First principle calculations were performed for the first time to study the electronic structure of LiGaTe2, LiInTe2, and LiInSe2 chalcogenides with a chalcopyrite structure. Peculiarities of chemical bonding are discussed and electron density and difference density maps are constructed for crystals and sublattices. Major information about chemical bonding in crystals is conveyed by the difference density. The chemical bond in chalcogenides is a donor-acceptor bond.

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Authors and Affiliations

  1. Kemerovo State University, Russia

    Yu. M. Basalaev, Yu. N. Zhuravlev, E. B. Kitova & A. S. Poplavnoi

Authors
  1. Yu. M. Basalaev
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  2. Yu. N. Zhuravlev
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  3. E. B. Kitova
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  4. A. S. Poplavnoi
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Correspondence to Yu. M. Basalaev.

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Original Russian Text Copyright © 2007 by Yu. M. Basalaev, Yu. N. Zhuravlev, E. B. Kitova, and A. S. Poplavnoi

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Translated from Zhurnal Strukturnoi Khimii, Vol. 48, No. 6, pp. 1067–1071, November–December, 2007.

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Basalaev, Y.M., Zhuravlev, Y.N., Kitova, E.B. et al. Chemical bonding in isostructural Li-containing ternary chalcogenides. J Struct Chem 48, 1001–1005 (2007). https://doi.org/10.1007/s10947-007-0163-0

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  • DOI: https://doi.org/10.1007/s10947-007-0163-0

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