Spin state of negative charge-transfer material SrCoO3

A. Toschi; A. V. Kozhevnikov; G. Sangiovanni; J. Kune\v{s}; N. Parragh; V. K\v{r}\'apek

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Spin state of negative charge-transfer material SrCoO3

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arxiv 1202.0110 v2 pith:IXJXLKW2 submitted 2012-02-01 cond-mat.str-el cond-mat.mtrl-sci

J. Kuneš , V. Křápek , N. Parragh , G. Sangiovanni , A. Toschi , A. V. Kozhevnikov This is my paper · ORCID

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keywords srcoo3atomicdifferentlocalmagneticspinstatestates

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We employ the combination of the density functional and the dynamical mean-field theory (LDA+DMFT) to investigate the electronic structure and magnetic properties of SrCoO3, monocrystal of which were prepared recently. Our calculations lead to a ferromagnetic metal in agreement with experiment. We find that, contrary to some suggestions, the local moment in SrCoO3 does not arise from intermediate spin state, but is a result of coherent superposition of many different atomic states. We discuss how attribution of magnetic response to different atomic states in solids with local moments can be quantified.

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