Ab Initio Calculations of Defects in CdMnSe Semimagnetic Semiconductors

Abstract

Abstract—Ab initio calculations for studying electronic band structure of ideal and defective Cd1 – xMnxSe (0.01 ≤ х ≤ 0.07) semimagnetic semiconductors have been performed. It has been defined that with an increase in concentration of Mn in Cd1 – xMnxSe compound, there is a decrease in the band gap. Based on the results obtained we can conclude that ferromagnetic phase is more stable than antiferromagnetic one. It has been found that defects such as vacancy, interstitial atom, and Frenkel pair lead to an increase in the band gap, change in the total energy, and formation of local levels in the band gap.