Abstract
A full-potential FLAPW-GGA method is used to study for the first time the electronic structure of new layered HgCuSeO oxyselenide with a tetragonal structure. The band structure, density of electron states, Fermi surface, and effective atomic charges are obtained and analyzed; the coefficients of low-temperature heat capacity and paramagnetic Pauli susceptibility are estimated. It is shown that the new layered HgCuSeO phase can be characterized as non-magnetic ionic metal.
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Original Russian Text Copyright © 2012 by V. V. Bannikov, I. R. Shein, A. L. Ivanovskii
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Translated from Zhurnal Strukturnoi Khimii, Vol. 53, No. 4, pp. 647–651, July–August, 2012.
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Bannikov, V.V., Shein, I.R. & Ivanovskii, A.L. Electronic structure, Fermi surface, and chemical bonding in new layered oxyselenide: HgCuSeO. J Struct Chem 53, 634–638 (2012). https://doi.org/10.1134/S0022476612040038
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DOI: https://doi.org/10.1134/S0022476612040038