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LiPN2 and NaPN2 crystals: Structural features and chemical bonding

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Abstract

The band structure spectra, densities of states, and valence and difference densities of LiPN2 and NaPN2 crystals were obtained by DFT self-consistent calculations using the nonlocal pseudopotentials and the localized pseudoorbital basis. Crystal-chemical analysis of these compounds shows that they occupy an intermediate position between the ideal structures of β-cristobalite and chalcopyrite, which manifests itself in the peculiarities of the electronic structure and chemical bonding. The valence band consists of three allowed subbands and differs radically from the typical valence band of chalcopyrite crystals in both subband structure and contributions of the s, p, and d atomic orbitals to the crystal orbitals.

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Authors and Affiliations

  1. Kemerovo State University, Russia

    Yu. M. Basalaev, Yu. N. Zhuravlev, V. S. Permina & A. S. Poplavnoi

Authors
  1. Yu. M. Basalaev
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  2. Yu. N. Zhuravlev
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  3. V. S. Permina
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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, V. S. Permina, and A. S. Poplavnoi

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Translated from Zhurnal Strukturnoi Khimii, Vol. 48, No. 6, pp. 1062–1066, November–December, 2007.

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Basalaev, Y.M., Zhuravlev, Y.N., Permina, V.S. et al. LiPN2 and NaPN2 crystals: Structural features and chemical bonding. J Struct Chem 48, 996–1000 (2007). https://doi.org/10.1007/s10947-007-0162-1

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  • DOI: https://doi.org/10.1007/s10947-007-0162-1

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