The electronic and magnetic properties of ternary compounds XMnSe2 (X =Rb,K, Cs) were investigated by first-principles calculation based on full potential linearzed augmented plane wave (FP-LAPW) method, implemented in the WIEN2k simulation package. The electron-exchange correlation is taken as generalized gradient approximation (GGA_PBE). The calculated total magnetic moment for both studied compounds is in good agreement with available experimental and theoretical results. the analysis of the electronic and magnetic properties using the total and partial density of state and band structure show that this ternary are spin polarised with half metallic band gap.

.

References

[1] F. Q. Huang, B. Deng, D. E. Ellis, and J. A. Ibers, "Preparation, structures, and band gaps of

RbInS 2 and RbInSe 2," Journal of Solid State Chemistry, vol. 178, pp. 2128-2132, 2005.

[2] A. Reshak and W. Khan, "The density functional study of electronic structure, electronic

charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe 2,"

[3] D. R Hamann, Phys. Rev. Lett. 212, 662 (1979).

[4] P. Blaha, K. Schwarz, and J. Luitz, WIEN97. Technical University, Vienna, (1997).

[5] A.benmakhlouf laboratoire de physique des mí¢tereaux université Amar Telidji ,BP 37G,Laghouat. 03000 Algeria.