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Electronic structure and Jahn-Teller effect in GaN:Mn and ZnS:Cr | | F. Virot
; R. Hayn
; A. Boukortt
; | | Date: |
1 Mar 2010 | | 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. | | Source: | arXiv, 1003.0365 | | Services: | Forum | Review | PDF | Favorites | |
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