Ab initio study of magnetism in III-V- and II-VI-based diluted magnetic semiconductors
作者： E Kulatov , Y Uspenskii , H Mariette , Joël Cibert , David Ferrand
关键词: Magnetism 、 Superexchange 、 Materials science 、 Ab initio quantum chemistry methods 、 Electronic structure 、 Ab initio 、 Magnetic semiconductor 、 Condensed matter physics 、 Antiferromagnetism 、 Magnetic structure 、 Analytical chemistry
摘要: Electronic structure and magnetic properties of Ga 1-x Mn x As, N, Zn M O, Te (M=V,Cr,Mn,Fe, Co) diluted semiconductors (DMS) are calculated by the tight-binding LMTO method in 64-atom supercell. Calculations made at several with varied spatial distribution dopant atoms codoping DMSs. The results show that stability ferro- antiferromagnetic (FM AFM) states DMSs strongly correlates occupation energy position 3d-dopant bands. Adequacy double exchange superexchange mechanisms for explanation FM vs. AFM competition is discussed.
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