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First-principles calculations of the electronic and spatial structures of the Ba1−x LaxF2+x system within the supercell model

  • Semiconductors and Dielectrics
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Abstract

The electronic and spatial structures of the La impurity in BaF2 are investigated using the ab initio method of linear combinations of atomic orbitals based on the Hartree-Fock approximation in the supercell model. Calculations are performed using the CRYSTAL-98 software package. Possible models of defects are discussed. The MOLSTAT computer code is employed to estimate the energies of formation of defects and their parameters. The influence of defects on the BaF2 band structure is analyzed.

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Authors and Affiliations

  1. Ural State Technical University, ul. Mira 19, Yekaterinburg, 620002, Russia

    A. Yu. Kuznetsov, A. B. Sobolev & A. N. Varaksin

  2. Interfaculty Reactor Institute, Delft University of Technology, 2629 JB, Delft, The Netherlands

    J. Andriessen & C. W. E. van Eijk

Authors
  1. A. Yu. Kuznetsov
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  2. A. B. Sobolev
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  3. A. N. Varaksin
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  4. J. Andriessen
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  5. C. W. E. van Eijk
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__________

Translated from Fizika Tverdogo Tela, Vol. 45, No. 5, 2003, pp. 798–803.

Original Russian Text Copyright © 2003 by Kuznetsov, Sobolev, Varaksin, Andriessen, van Eijk.

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Kuznetsov, A.Y., Sobolev, A.B., Varaksin, A.N. et al. First-principles calculations of the electronic and spatial structures of the Ba1−x LaxF2+x system within the supercell model. Phys. Solid State 45, 838–844 (2003). https://doi.org/10.1134/1.1575320

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  • DOI: https://doi.org/10.1134/1.1575320

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