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arXiv · 1003.0365

Electronic structure and Jahn-Teller effect in GaN:Mn and ZnS:Cr

F. Virot·R. Hayn·A. Boukortt
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Abstract

We present an ab-initio and analytical study of the Jahn-Teller effect in two diluted magnetic semiconductors (DMS) with d4 impurities, namely Mn-doped GaN and Cr-doped ZnS. We show that only the combined treatment of Jahn-Teller distortion and strong electron correlation in the 3d shell may lead to the correct insulating electronic structure. Using the LSDA+U approach we obtain the Jahn-Teller energy gain in reasonable agreement with the available experimental data. The ab-initio results are completed by a more phenomenological ligand field theory.

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F. Virot, R. Hayn, A. Boukortt. 2010-03-01. Electronic structure and Jahn-Teller effect in GaN:Mn and ZnS:Cr. https://doi.org/10.1088/0953-8984%2F23%2F2%2F025503

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