Email this article Electronic structure of non-stoichiometric ZrCuSiAs-like layered LaZnAsO1–δ compositions: FLAPW-GGA modeling
- Authors: Bannikov V.V.1, Shein I.R.1
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Affiliations:
- Institute of Solid State Chemistry, Ural Branch
- Issue: Vol 57, No 4 (2016)
- Pages: 805-807
- Section: Brief Communications
- URL: https://journals.rcsi.science/0022-4766/article/view/160071
- DOI: https://doi.org/10.1134/S0022476616040259
- ID: 160071
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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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About the authors
V. V. Bannikov
Institute of Solid State Chemistry, Ural Branch
Author for correspondence.
Email: bannikov@ihim.uran.ru
Russian Federation, Ekaterinburg
I. R. Shein
Institute of Solid State Chemistry, Ural Branch
Email: bannikov@ihim.uran.ru
Russian Federation, Ekaterinburg
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