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

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.

15 pages, 5 figures

References in corpus (4)

• Hole states in wide band-gap diluted magnetic semiconductors and oxides
• Structural and paramagnetic properties of dilute Ga1-xMnxN
• Crystal field theory of Co${}^{2+}$ in doped ZnO
• Magnetism in Cr-doped ZnS: Density-functional theory studies

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• Determination of the Fermi Level Position in Dilute Magnetic Ga${}_{1-x}$Mn${}_x$N Films
• Nitrogen and fluorine doped ZrO${}_2$: A promising $p$-$n$ junction for ultraviolet light-emitting diode
• Exchange coupling and Mn valency in GaN doped with Mn and co-doped with Mg
• Pair anisotropy in disordered magnetic systems