Distorted magnetic orders and electronic structures of tetragonal FeSe from first-principles

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dc.creatorLi, Yong-Feng
dc.creatorZhu, Li-Fang
dc.creatorGuo, San-Dong
dc.creatorXu, Ye-Chuan
dc.creatorLiu, Bang-Gui
dc.date2009-05-20
dc.date.accessioned2026-07-07T13:16:49Z
dc.date.available2026-07-07T13:16:49Z
dc.descriptionWe use the state-of-the-arts density-functional-theory method to study various magnetic orders and their effects on the electronic structures of the FeSe. Our calculated results show that, for the spins of the single Fe layer, the striped antiferromagnetic orders with distortion are more favorable in total energy than the checkerboard antiferromagnetic orders with tetragonal symmetry, which is consistent with known experimental data, and the inter-layer magnetic interaction is very weak. We investigate the electronic structures and magnetic property of the distorted phases. We also present our calculated spin coupling constants and discuss the reduction of the Fe magnetic moment by quantum many-body effects. These results are useful to understand the structural, magnetic, and electronic properties of FeSe, and may have some helpful implications to other FeAs-based materials.
dc.identifierhttps://arxiv.org/abs/0905.3300
dc.identifierhttp://arxiv.org/abs/0905.3300
dc.identifierJ. Phys.: Condens. Matter 21 (2009) 115701
dc.identifierdoi:10.1088/0953-8984/21/11/115701
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/230912
dc.subjectMaterials Science
dc.subjectSuperconductivity
dc.titleDistorted magnetic orders and electronic structures of tetragonal FeSe from first-principles
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