Electronic structure and magnetic interactions in strongly correlated transition-metal oxides

ISSN： 0141-1594

Source： Phase Transitions: A Multinational Journal, Vol.77, Iss.1-2, 2004-01, pp. : 241-252

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Abstract

Strongly correlated 3d-transition-metal oxides show a variety of interesting magnetic and electronic properties which make them potential candidates in the new field of spintronics. Due to strong on-site Coulomb-repulsions of 3d-electrons, density functional theory in local spin-density approximation (DFT-LSD) fails in giving an adequate electronic structure of these materials. Self-interacton corrected (SIC)-DFT-LSD strongly improves the description of such systems. Here we study the magnetic interactions in NiO and the NiO (100) surface in the framework of SIC-LSD. We extract exchange interaction constants of these systems by mapping total energies of different magnetic configurations onto a Heisenberg-Hamiltonian. Further we have investigated the effect of creating cation-vacancies in such systems. We find half-metallic behaviour for Mn_0.97O and Ni_0.97O. In particular, for NiO we find a half-metallic antiferromagnet which might have potential application in spintronics.