J. Kuneš, V. Křápek, A. V. Kozhevnikov
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.
View original:
http://arxiv.org/abs/1202.0110
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