Registration Number
0222U002488,
0117U004119
, R & D reports
Title
Electronic structure and kinetic properties of half-metals, semiconductors and dielectrics
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Head
Syrotiuk Stepan V,
Registration Date
13-02-2022
Organization
Lviv Polytechnic National University
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The electronic and magnetic properties of ZnSe: T crystals were evaluated for for supercells and under hydrostatic pressure in which the 3d transition atom T = {Ti, V, Cr, Mn, Fe, Co and Ni} replaces Zn. Supercells with a vacancy at the Zn atom node are also considered. Highly correlated 3d electrons are described by the hybrid exchange-correlation functional PBE0, which partially eliminates the error on the amateur. It was found that in environmental conditions, materials also exhibit metallic properties for both spin values. However, under the action of pressure, they become semiconductors. The introduction of the vacancy leads to a semiconductor state for all considered values of pressures and both spins in the material. But in the material, the Fermi level is located in the valence band under low pressure, and it is a semiconductor at a pressure of 21 GPa. We found that the combination of factors such as hydrostatic pressure and the vacancy at the site of the Zn atom leads to a number of unexpected different electronic and magnetic properties of the studied materials.
Product Description
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Klysko Yuriy V
Malyk Orest P.
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2022-03-09
