ELECTRONIC STRUCTURE, FERMI SURFACE, AND CHEMICAL BONDING IN NEW LAYERED OXYSELENIDE: HgCuSeO
V. V. Bannikov, I. R. Shein, A. L. Ivanovskii
Keywords: layered HgCuSeO oxyselenide, electronic structure, chemical bonding, FLAPW-GGA, simulation
Pages: 647-651
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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