Influence of Cationic Vacancies and Hydrostatic Pressure on Electronic and Magnetic Properties of Doped ZnTe:Mn Crystal |
| S.V. Syrotyuk
Lviv Polytechnic National University, 12 S. Bandera Str., 79013 Lviv, Ukraine |
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| The influence of hydrostatic pressure and cationic vacancies on the electronic and magnetic properties of the ZnTe:Mn crystal is investigated. First-principles calculations have been carried out for the supercell 2×2×2, containing 64 atoms, using the ABINIT code. The hybrid exchange-correlation functional PBE0 was used to correctly describe the strongly correlated 3d-electron subsystem. The Hamiltonian matrix was calculated on the one-electron basis of the projector augmented waves. At the first stage, the calculations were performed in the ambient and compressed states of the material. In the second stage, we have evaluated the electronic properties in the ZnTe:Mn material taking into account the simultaneous effect of the cationic vacancies and the hydrostatic pressure. It was found that for both uncompressed and compressed states of the material, the introduction of the cationic vacancies leads to its transition to the metallic state. A significant influence of the cationic vacancies on the value and nature of the resulting magnetic moment of the supercell was also revealed. Based on the results obtained in this paper, an assumption is made about a non-collinear model of magnetism in the material caused by cationic vacancies. |
DOI:10.12693/APhysPolA.141.333 topics: DFT, strong correlation, electronic properties, pressure effect |