Chemical trend of exchange coupling in diluted magnetic II-VI semiconductors: Ab initio calculations

被引:53
作者
Chanier, T. [1 ,2 ]
Virot, F. [1 ]
Hayn, R. [1 ]
机构
[1] Fac Sci & Tech St Jerome, Inst Mat Microelect & Nanosci Provence, F-13397 Marseille 20, France
[2] Natl Renewable Energy Lab, Golden, CO 80401 USA
关键词
cobalt; conduction bands; exchange interactions (electron); ferromagnetic materials; II-VI semiconductors; impurities; localised states; magneto-optical effects; manganese; photoemission; semiconductor doping; semimagnetic semiconductors; wide band gap semiconductors; zinc compounds; FERROMAGNETISM; METAL; SCATTERING; MN; FILMS;
D O I
10.1103/PhysRevB.79.205204
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We have calculated the chemical trend of magnetic exchange parameters (J(dd), N alpha, and N beta) of Zn-based II-VI semiconductors ZnA (A=O, S, Se, and Te) doped with Co or Mn. We show that a proper treatment of electron correlations by the local spin-density approximation (LSDA)+U method leads to good agreement between experimental and theoretical values of the nearest-neighbor exchange coupling J(dd) between localized 3d spins in contrast to the LSDA method. The exchange couplings between localized spins and doped electrons in the conduction band N alpha are in good agreement with experiment as well. But the values for N beta (coupling to doped holes in the valence band) indicate a crossover from weak coupling (for A=Te and Se) to strong coupling (for A=O) and a localized hole state in ZnO:Mn. This hole localization explains the apparent discrepancy between photoemission and magneto-optical data for ZnO:Mn.
引用
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页数:8
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