Open AccessAb initio calculations of electronic band structure of CdMnS semimagnetic semiconductors
Author(s) -
M. А. Mehrabova,
N. T. Panahov,
N. H. Hasanov
Publication year - 2022
Publication title -
doklady belorusskogo gosudarstvennogo universiteta informatiki i radioèlektroniki
Language(s) - English
Resource type - Journals
eISSN - 2708-0382
pISSN - 1729-7648
DOI - 10.35596/1729-7648-2021-19-8-45-49
Subject(s) - antiferromagnetism , condensed matter physics , electronic band structure , density functional theory , ferromagnetism , electronic structure , ab initio , band gap , magnetic semiconductor , fermi level , density of states , ab initio quantum chemistry methods , valence (chemistry) , atom (system on chip) , chemistry , materials science , physics , computational chemistry , organic chemistry , quantum mechanics , molecule , computer science , embedded system , electron
This work is devoted to theoretical investigations of Cd 1-x Mn x S semimagnetic semiconductors (SMSC). The purpose of this work was to calculate the electronic band structure of ideal and defective Cd1- xMnxS SMSC in both antiferromagnetic (AFM) and ferromagnetic (FM) phases. Ab initio, calculations are performed in the Atomistix Toolkit (ATK) program within the Density Functional Theory (DFT) and Local Spin Density Approximation (LSDA) on Double Zeta Double Polarized (DZDP) basis. We have used Hubbard U potential U Mn = 3.59 eV for 3d states for Mn atoms. Supercells of 8 and 64 atoms were constructed. After the construction of Cd 1-x Mn x S (x = 6.25 %; 25 %) supercells and atom relaxation and optimization of the crystal structure were carried out. Electronic band structure and density of states were calculated, the total energy has been defined in antiferromagnetic (AFM) and ferromagnetic (FM) phases. Our calculations show that the band gap increases with the increase in Mn ion concentration. It has been established that Cd or S vacancy in the crystal structure leads to the change of band gap, Fermi level shifts towards the valence or conduction band.