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Ab initio investigation of the magnetic states of Ca2MnO4 and Ca2MnO3.5

Matar, S. F. ; Subramania, M. A. ; Weihrich, Richard



Abstract

An analysis of the electronic and magnetic properties of Ca2MnO4 and Ca2MnO3.5 is carried out within local spin density functional theory using the augmented spherical wave method. From energy differences between the hypothetic magnetic configurations both systems are found to be insulating antiferromagnets in the ground state with a similar to1 eV gap. However we identify an intermediate half ...

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