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 09.07.2011   Карта сайта     Language По-русски По-английски
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09.07.2011

Journal of Alloys and Compounds
Volume 509, Issue 32, 11 August 2011, Pages 8137-8143




First principles study of structural, electronic and magnetic properties of Mg1−xMnxTe alloys


N.A. Noora, S. Alia, W. Tahira, A. Shaukatb and A.H. Reshakc, d, Corresponding Author Contact Information, E-mail The Corresponding Author





a Department of Physics, University of the Punjab, Quaid-e-Azam Campus, 54590, Lahore, Pakistan


b Department of Physics, University of Sargodha, Sargodha 40100, Pakistan


c Institute of Physical Biology, South Bohemia University, Nove Hrady 37333, Czech Republic


d School of Material Engineering, Malaysia University of Perlis, P.O. Box 77, d/a Pejabat Pos Besar, 01007 Kangar, Perlis, Malaysia




Received 10 March 2011;


revised 22 April 2011;


accepted 25 April 2011.


Available online 7 May 2011.












Abstract



Density functional FP-LAPW + lo calculations have been performed to study the structural, electronic and magnetic properties of Mg1−xMnxTe for compositional parameter x = 0.25, 0.50, 0.75 and 1. Our calculations reveal the occurrence of ferromagnetism in these compounds in which the transition-metal atom is ordered in a periodical way thereby interacting directly with the host atoms. Results extracted from electronic band structure and density of states (DOS) of these alloys show the existence of direct energy band gap for both majority- and minority-spin cases, while the total energy calculations confirm the stability of ferromagnetic state as compared to anti-ferromagnetic state. The total magnetic moment for Mg1−xMnxTe for each composition is found to be approximately 5 μB, which indicates that the addition of Mn content does not affect the hole carrier concentration of the perfect MgTe compound. Moreover, the s–d exchange constant (N0α) and p–d exchange constant (N0β) are also calculated which are in accordance with a typical magneto-optical experiment. The estimated spin-exchange splitting energies originated by Mn 3d states energies, i.e. ΔX(s–d) and ΔX(p–d), show that the effective potential for minority-spin is more attractive than that of the majority-spin. Also, the p–d hybridization is found to cause the reduction of local magnetic moment of Mn and produce small local magnetic moments on the nonmagnetic Mg and Te sites.





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