Ab Initio Study of Magnetism in III-V- and II-VI-Based Diluted Magnetic Semiconductors |
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| Authors: | E Kulatov Y Uspenskii H Mariette J Cibert D Ferrand H Nakayama and H Ohta |
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| Affiliation: | (1) General Physics Institute, Vavilov str. 38, 119991 Moscow, Russia;(2) Universite J. Fourier, 17 av. des Martyrs, 38054 Grenoble Cedex 9, France;(3) Lebedev Physical Institute, Leninski pr. 53, 119991 Moscow, Russia;(4) Osaka City University, 3-3-138 Sugimoto, Osaka, 558-8585, Japan |
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| Abstract: | Electronic structure and magnetic properties of Ga1–x
Mn
x
As, Ga1–x
Mn
x
N, Zn1–x
M
x
O, and Zn1–x
M
x
Te (M=V, Cr, Mn, Fe, and Co) diluted magnetic semiconductors (DMS) are calculated by the tight-binding LMTO method in the 64-atom supercell. Calculations are made at several x with varied spatial distribution of dopant atoms and codoping of DMSs. The results show that stability of the ferro- and antiferromagnetic (FM and AFM) states in DMSs strongly correlates with the occupation and energy position of 3d-dopant bands. Adequacy of the double exchange and superexchange mechanisms for explanation of the FM vs. AFM competition is discussed. |
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| Keywords: | magnetic semiconductors electronic structure magnetic ordering |
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