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Electronic structure of non-stoichiometric ZrCuSiAs-like layered LaZnAsO1–δ compositions: FLAPW-GGA modeling

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Abstract

Features of the electronic structure of layered ZrCuSiAs-like LaZnAsO1–δ phases at δ = 0.11 and 0.44 are briefly discussed based on the results of ab initio calculations. It is shown that the effect of oxygen vacancies on the electronic structure of non-stoichiometric phases is equivalent to the effect of an electron dopant and the charge compensation occurs inside [La–O] structural blocks due to variation of the occupation of lanthanum electronic states.

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Authors and Affiliations

  1. Institute of Solid State Chemistry, Ural Branch, Russian Academy of Sciences, Ekaterinburg, Russia

    V. V. Bannikov & I. R. Shein

Authors
  1. V. V. Bannikov
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  2. I. R. Shein
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Correspondence to V. V. Bannikov.

Additional information

Translated from Zhurnal Strukturnoi Khimii, Vol. 57, No. 4, pp. 843-845, May-June, 2016.

To the 80th anniversary of Prof. S. P. Gabuda

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Bannikov, V.V., Shein, I.R. Electronic structure of non-stoichiometric ZrCuSiAs-like layered LaZnAsO1–δ compositions: FLAPW-GGA modeling. J Struct Chem 57, 805–807 (2016). https://doi.org/10.1134/S0022476616040259

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  • DOI: https://doi.org/10.1134/S0022476616040259

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