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J Phys Condens Matter. 2013 May 8;25(18):186002. doi: 10.1088/0953-8984/25/18/186002. Epub 2013 Apr 16.

Covalent magnetism and magnetic impurities.

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Center for Computational Materials Science, Vienna University of Technology, Gußhausstraße 25/134, A-1040 Vienna, Austria.


We use the model of covalent magnetism and its application to magnetic insulators applied to the case of insulating carbon doped BaTiO3. Since the usual Stoner mechanism is not applicable we study the possibility of the formation of magnetic order based on a mechanism favoring singly occupied orbitals. On the basis of our model parameters we formulate a criterion similar to the Stoner criterion but also valid for insulators. We describe the model of covalent magnetism using a molecular orbital picture and determine the occupation numbers for spin-up and spin-down states. Our model allows a simulation of the results of our ab initio calculations for E(ℳ) which are found to be in very good agreement.

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