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Phys Rev Lett. 2009 May 1;102(17):177003. Epub 2009 Apr 29.

First-principles calculations of the electronic structure of tetragonal alpha-FeTe and alpha-FeSe crystals: evidence for a bicollinear antiferromagnetic order.

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Department of Physics, Renmin University of China, Beijing 100872, China.


By the first-principles electronic structure calculations, we find that the ground state of PbO-type tetragonal alpha-FeTe is in a bicollinear antiferromagnetic order, in which the Fe local moments (approximately 2.5 microB) align ferromagnetically along a diagonal direction and antiferromagnetically along the other diagonal direction on the Fe square lattice. This novel bicollinear order results from the interplay among the nearest, the next-nearest, and the next-next-nearest neighbor superexchange interactions, mediated by Te 5p band. In contrast, the ground state of alpha-FeSe is in a collinear antiferromagnetic order, similar to those in LaFeAsO and BaFe2As2. This finding sheds new light on the origin of magnetic ordering in Fe-based superconductors.

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