Ab initio calculation of electronic band structure of Cd$_{1-x}$Fe$_x$Se

Matanat A. Mehrabova; Elshad Allahyarov; Niyazi H. Hasanov; Nurana R. Gasimova

paper

Ab initio calculation of electronic band structure of Cd $_{1 - x}$ Fe $_{x}$ Se

arXiv:2506.17794

Abstract

The purpose of this work was to calculate the electronic band structure of Cd $_{1 - x}$ Fe $_{x}$ Se. Ab-initio, calculations are performed in the Atomistix Toolkit program within the Density Functional Theory and Local Spin Density Approximation on Tight Tiger basis. We have used Hubbard U potential $U_{F e} = 2.42$ eV for 3d states for Fe ions. Super-cells of 8 and 64 atoms were constructed. After the construction of Cd $_{1 - x}$ Fe $_{x}$ Se ( $x =$ 6.25%; 25%) super-cells, atom relaxation and optimization of the crystal structure were carried out. Electronic band structure,and density of states were calculated, and total energy have been defined in antiferromagnetic and ferromagnetic phases. The band gap for the Cd $_{1 - x}$ Fe $_{x}$ Se, $x = 0.06$ in ferromagnetic phase is equal to $E_{g} = 1.77$ eV, in antiferromagnetic phase $E_{g} = 1.78$ eV. For $x = 0.25$ , $E_{g} = 1.92$ eV. Antiferromagnetic phase considered more stable. Our calculations show that the band gap increases with the increases in Fe ion concentration.

6 pages and 5 figures

Ab initio calculation of electronic band structure of Cd1−x​Fex​Se

Abstract

Ab initio calculation of electronic band structure of Cd $_{1 - x}$ Fe $_{x}$ Se