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Evidence of Kinetic Energy Driven Antiferromagnetism in Double Perovskites : A First-principles Study

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Preprint
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DOI: 10.1103/PhysRevB.80.224412
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arXiv
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Abstract

Using first principles density functional calculations, together with exact diagonalization of Fe-Mo Hamiltonian constructed in a first principles Wannier function basis, we studied the electronic structure of La doped double perovskite compound Sr$_2$FeMoO$_6$. Our calculation show stabilization of kinetic energy driven antiferromagnetic phase for La rich compounds, in agreement with the results obtained on the basis of previous model calculations.

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