Ab Initio Study of Defects in CdMnTe: Electronic Structure and Related Properties
International Journal of Materials Science and Applications
Volume 3, Issue 6-1, December 2014, Pages: 24-32
Received: Jan. 3, 2015;
Accepted: Jan. 7, 2015;
Published: Jan. 22, 2015
Views 3186 Downloads 121
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
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.
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.
P.I. Nikitin, A.I. Savchuk, The Faraday effect in semimagnetic semiconductors, Sov. Phys. Usp. v.160, 11, 1990, pp.167-196
M.A. Mehrabova, I.R. Nuriyev, R.N. Hasanli. Obtaining of perfect Cd1-хMnхTe epitaxial thin films and their use potentials, 5th WSEAS Internat. Conf. on Nanotechnology, Cambridge, UK, February 20-22, p.316-320, 2013
B.M. Askerov, T.G. Ismailov, M.A. Mehrabova Interband Faraday rotation in semimagnetic semiconductors. Phisica status solidi (b), 1991, v.163, pp.k117-k121
M.A. Mehrabova, H.R. Nuriyev, H.S. Orujov, A.M. Nazarov, R.M. Sadigov, V.N. Poladova. Defect formation energy for charge states and electrophysical properties of CdMnTe, The 7th Internat.Conf. on Photonics, Devices and Systems. Photonics Prague 2014, August 27-29, Czech Republic.
B. Belgoumène, S. Kouidri, M. Driss Khodja. Pseudopotential calculations for the electronic structure of Cd1-xMnxTe. Physics Letters A, Volume 261, Issue 3-4, p. 191-196.
A.E. Merad, M.B. Kanoun, S. Goumri-Said. Ab initio study of electronic structures and magnetism in ZnMnTe and CdMnTe diluted magnetic semiconductors. Journal of Magnetism and Magnetic Materials, Volume 302, Issue 2, 2006, p. 536–542,
B.J. Min. First-Principles Pseudopotential Total-Energy Calculations of CdTe. Journal of the Korean Physical Society, Vol. 30, No. 3, 1997, p. 647_650
K.Y.Ko, M.G. Blamire. Temperature-induced magnetic phase transition in bulk Cr-Doped CdTe Crystals. Journal of the Korean Physical Society, v.49, №2, 2006, p.591-595
Mehrabova M.A., Nuriyev I. R., Orujov H.S., Electron structure and optical properties of Cd1-хMnхTe thin films. International Journal of Materials, 1, 2014, p.63-70
J.Kaczkowski, A.Jezierski. DFT+U Calculations of Transition Metal Doped AIN. Acta Physica Polonica, v.116, №5, 2009, p.924-926
Mehrabova M.A., Orujov H.S., Poladova V.N., First principles calculations for the electronic structure of Cd1-хMnхTe diluted magnetic semiconductors. 8th Internat. Conf.on “Circuits, systems, signal and telecommunications”, Tenerife, Spain, January 10-12, 177-182 (2014).
Shi-Hao Wei, X. G. Gong, Gustavo M. Dalpian, Su- Huai Wei. First-principles study of Mn-induced local magnetic moments in host semiconductors. Physical Review B 71, p.144409-1-6, 2005