Ab initio calculations of electronic band structure of ideal and defective CdMnS

Matanat Mehrabova, Natig Panahov & Niyazi Hasanov
The purpose of this work was to calculate the electronic band structure of ideal and defective Cd1-xMnxS. Ab initio, calculations are performed in the Atomistix Toolkit program within the Density Functional Theory and Local Spin Density Approximation on Double Zeta Double Polarized basis. We have used Hubbard U potential UMn = 3.59 eV for 3d states for Mn atoms. Supercells of 8 and 64 atoms were constructed. After the construction of Cd1-xMnxS (x = 6.25%;...
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