Volume 3, Issue 6-1, December 2014, Page: 24-32
Ab Initio Study of Defects in CdMnTe: Electronic Structure and Related Properties
M. A. Mehrabova, Institute of Radiation Problems of Azerbaijan National Academy of Sciences, Baku, Azerbaijan
H. S. Orujov, Institute of Physics of Azerbaijan National Academy of Sciences, Baku, Azerbaijan
N. H. Hasanov, Physics Faculty, Baku State University, Baku, Azerbaijan
Received: Jan. 3, 2015;       Accepted: Jan. 7, 2015;       Published: Jan. 22, 2015
DOI: 10.11648/j.ijmsa.s.2014030601.16      View  2949      Downloads  107
Abstract
Band structure, density of states, total energy and magnetic moment are calculated for ideal and defective supercell CdTe and CdMnTe by ab initio method. The optimization of crystal structure and atom relaxation has been carried out. The band gap, local levels in the band gap and magnetic moments are defined for various defective supercell CdTe and CdMnTe in ferromagnetic and antiferromagnetic states. It has been defined that as Mn atoms, the vacancy, interstitial atom and Frenkel pair in the crystal structure form magnetic moment.
Keywords
Semimagnetic Semiconductor, Electron Structure, Defect, Vacancy, Interstitial Atom, Frenkel Pair, Ab Initio, Magnetic Moment, Density of States
To cite this article
M. A. Mehrabova, H. S. Orujov, N. H. Hasanov, Ab Initio Study of Defects in CdMnTe: Electronic Structure and Related Properties, International Journal of Materials Science and Applications. Special Issue:Materials Science. Vol. 3, No. 6-1, 2014, pp. 24-32. doi: 10.11648/j.ijmsa.s.2014030601.16
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