Ab initio calculations of electronic band structure of CdMnS semimagnetic semiconductors

This work is devoted to theoretical investigations of Cd 1-x Mn x S semimagnetic semiconductors (SMSC). The purpose this was calculate the electronic band structure ideal and defective Cd1- xMnxS SMSC in both antiferromagnetic (AFM) ferromagnetic (FM) phases. Ab initio, calculations are performed Atomistix Toolkit (ATK) program within Density Functional Theory (DFT) Local Spin Approximation (LSDA) on Double Zeta Polarized (DZDP) basis. We have used Hubbard U potential = 3.59 eV for 3d states atoms. Supercells 8 64 atoms were constructed. After construction (x 6.25 %; 25 %) supercells atom relaxation optimization crystal carried out. Electronic density calculated, total energy has been defined Our show that gap increases with increase ion concentration. It established or vacancy leads change gap, Fermi level shifts towards valence conduction band.