Electronic and magnetic properties of ZnSeS solid solution modified by Mn impurity, Zn vacancy and pressure

S.V. Syrotyuk; A.Y. Nakonechnyi; Yu.V. Klysko; H.I. Vlakh-Vyhrynovska; Z.E. Veres

doi:10.15330/pcss.25.1.65-72

Authors

S.V. Syrotyuk Lviv Polytechnic National University, Lviv, Ukraine
A.Y. Nakonechnyi Lviv Polytechnic National University, Lviv, Ukraine
Yu.V. Klysko Lviv Polytechnic National University, Lviv, Ukraine
H.I. Vlakh-Vyhrynovska Lviv Polytechnic National University, Lviv, Ukraine
Z.E. Veres Lviv Polytechnic National University, Lviv, Ukraine

DOI:

https://doi.org/10.15330/pcss.25.1.65-72

Keywords:

AIIBVI Solid Solutions, Strongly Correlated Electrons, Energy Spectrum, Density of Electronic States

Abstract

The spin-polarized electronic energy spectra of the ZnSeS solid solution were obtained based on calculations for the supercell, which contains 64 atoms. At the first stage, the properties of the material based on the Mn:ZnSeS supercell, in which Mn replaces the Zn atom, were calculated. The calculation results reveal that the material is a semiconductor for both spin orientations. The second stage is based on the simultaneous presence of a Mn impurity and a cation vacancy. Comparing the results of the first two stages allows us to reveal significant changes in the electronic energy structure caused by the cation vacancy. The material with a vacancy exhibits metallic properties for both spin orientations. The third stage is implemented for the supercell without a vacancy, but under the action of hydrostatic pressure. The material exhibits semiconducting properties for both values of the spin moment. At the fourth stage, the Mn:ZnSeS supercell with a vacancy and under pressure is considered. In the presence of pressure and a V_Zn vacancy, the ZnMnSeS material exhibits metallic properties for both spin orientations. A material with a vacancy and under pressure can be characterized as a magnetic metal.

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