Ab Initio Study of Defects in CdMnTe: Electronic Structure and Related Properties

M. A. Mehrabova; H. S. Orujov; N. H. Hasanov

doi:doi:10.11648/j.ijmsa.s.2014030601.16

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Ab Initio Study of Defects in CdMnTe: Electronic Structure and Related Properties

M. A. Mehrabova, H. S. Orujov, N. H. Hasanov

Published in International Journal of Materials Science and Applications (Volume 3, Issue 6-1)

Received: 3 January 2015 Accepted: 7 January 2015 Published: 22 January 2015

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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.

Published in	International Journal of Materials Science and Applications (Volume 3, Issue 6-1) This article belongs to the Special Issue Materials Science
DOI	10.11648/j.ijmsa.s.2014030601.16
Page(s)	24-32
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2015. Published by Science Publishing Group

Keywords

Semimagnetic Semiconductor, Electron Structure, Defect, Vacancy, Interstitial Atom, Frenkel Pair, Ab Initio, Magnetic Moment, Density of States

References

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[2]	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
[3]	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
[4]	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.
[5]	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.
[6]	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,
[7]	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
[8]	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
[9]	ATK, http//quantumwise.com
[10]	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
[11]	J.Kaczkowski, A.Jezierski. DFT+U Calculations of Transition Metal Doped AIN. Acta Physica Polonica, v.116, №5, 2009, p.924-926
[12]	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).
[13]	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

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APA Style

M. A. Mehrabova, H. S. Orujov, N. H. Hasanov. (2015). Ab Initio Study of Defects in CdMnTe: Electronic Structure and Related Properties. International Journal of Materials Science and Applications, 3(6-1), 24-32. https://doi.org/10.11648/j.ijmsa.s.2014030601.16

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ACS Style

M. A. Mehrabova; H. S. Orujov; N. H. Hasanov. Ab Initio Study of Defects in CdMnTe: Electronic Structure and Related Properties. Int. J. Mater. Sci. Appl. 2015, 3(6-1), 24-32. doi: 10.11648/j.ijmsa.s.2014030601.16

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AMA Style

M. A. Mehrabova, H. S. Orujov, N. H. Hasanov. Ab Initio Study of Defects in CdMnTe: Electronic Structure and Related Properties. Int J Mater Sci Appl. 2015;3(6-1):24-32. doi: 10.11648/j.ijmsa.s.2014030601.16

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@article{10.11648/j.ijmsa.s.2014030601.16,
  author = {M. A. Mehrabova and H. S. Orujov and N. H. Hasanov},
  title = {Ab Initio Study of Defects in CdMnTe: Electronic Structure and Related Properties},
  journal = {International Journal of Materials Science and Applications},
  volume = {3},
  number = {6-1},
  pages = {24-32},
  doi = {10.11648/j.ijmsa.s.2014030601.16},
  url = {https://doi.org/10.11648/j.ijmsa.s.2014030601.16},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijmsa.s.2014030601.16},
  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.},
 year = {2015}
}

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TY  - JOUR
T1  - Ab Initio Study of Defects in CdMnTe: Electronic Structure and Related Properties
AU  - M. A. Mehrabova
AU  - H. S. Orujov
AU  - N. H. Hasanov
Y1  - 2015/01/22
PY  - 2015
N1  - https://doi.org/10.11648/j.ijmsa.s.2014030601.16
DO  - 10.11648/j.ijmsa.s.2014030601.16
T2  - International Journal of Materials Science and Applications
JF  - International Journal of Materials Science and Applications
JO  - International Journal of Materials Science and Applications
SP  - 24
EP  - 32
PB  - Science Publishing Group
SN  - 2327-2643
UR  - https://doi.org/10.11648/j.ijmsa.s.2014030601.16
AB  - 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.
VL  - 3
IS  - 6-1
ER  -

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Author Information

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

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APA Style

M. A. Mehrabova, H. S. Orujov, N. H. Hasanov. (2015). Ab Initio Study of Defects in CdMnTe: Electronic Structure and Related Properties. International Journal of Materials Science and Applications, 3(6-1), 24-32. https://doi.org/10.11648/j.ijmsa.s.2014030601.16

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ACS Style

M. A. Mehrabova; H. S. Orujov; N. H. Hasanov. Ab Initio Study of Defects in CdMnTe: Electronic Structure and Related Properties. Int. J. Mater. Sci. Appl. 2015, 3(6-1), 24-32. doi: 10.11648/j.ijmsa.s.2014030601.16

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AMA Style

M. A. Mehrabova, H. S. Orujov, N. H. Hasanov. Ab Initio Study of Defects in CdMnTe: Electronic Structure and Related Properties. Int J Mater Sci Appl. 2015;3(6-1):24-32. doi: 10.11648/j.ijmsa.s.2014030601.16

Copy | Download

@article{10.11648/j.ijmsa.s.2014030601.16,
  author = {M. A. Mehrabova and H. S. Orujov and N. H. Hasanov},
  title = {Ab Initio Study of Defects in CdMnTe: Electronic Structure and Related Properties},
  journal = {International Journal of Materials Science and Applications},
  volume = {3},
  number = {6-1},
  pages = {24-32},
  doi = {10.11648/j.ijmsa.s.2014030601.16},
  url = {https://doi.org/10.11648/j.ijmsa.s.2014030601.16},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijmsa.s.2014030601.16},
  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.},
 year = {2015}
}

Copy | Download

TY  - JOUR
T1  - Ab Initio Study of Defects in CdMnTe: Electronic Structure and Related Properties
AU  - M. A. Mehrabova
AU  - H. S. Orujov
AU  - N. H. Hasanov
Y1  - 2015/01/22
PY  - 2015
N1  - https://doi.org/10.11648/j.ijmsa.s.2014030601.16
DO  - 10.11648/j.ijmsa.s.2014030601.16
T2  - International Journal of Materials Science and Applications
JF  - International Journal of Materials Science and Applications
JO  - International Journal of Materials Science and Applications
SP  - 24
EP  - 32
PB  - Science Publishing Group
SN  - 2327-2643
UR  - https://doi.org/10.11648/j.ijmsa.s.2014030601.16
AB  - 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.
VL  - 3
IS  - 6-1
ER  -

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