Electronic Structure and Doping in BaFe$_2$As$_2$ and LiFeAs: Density Functional Calculations

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dc.creatorSingh, D. J.
dc.date2008-07-16
dc.date2008-07-22
dc.date.accessioned2026-07-07T10:03:38Z
dc.date.available2026-07-07T10:03:38Z
dc.descriptionWe report density functional calculations of the electronic structure and Fermi surface of the BaFe$_2$As$_2$ and LiFeAs phases including doping via the virtual crystal approximation. The results show that contrary to a rigid band picture, the density of states at the Fermi energy is only weakly doping dependent and that the main effect of doping is a change in the relative sizes of the electron and hole Fermi surfaces as required by Luttinger's theory. This is a consequence of a change in As height with doping, in particular a shift of As towards Fe as holes are introduced in the Fe plane, as might be expected from simple ionic considerations. The main effect of doping is therefore a reduction in the degree of nesting of the Fermi surface. This provides a framework for understanding the approximate electron-hole symmetry in the phase diagrams of the Fe-As based superconductors.
dc.descriptionAdded result of calculation for SDW in stoichiometric LiFeAs
dc.identifierhttps://arxiv.org/abs/0807.2643
dc.identifierhttp://arxiv.org/abs/0807.2643
dc.identifierPhys. Rev. B 78, 094511 (2008).
dc.identifierdoi:10.1103/PhysRevB.78.094511
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/169358
dc.subjectSuperconductivity
dc.titleElectronic Structure and Doping in BaFe$_2$As$_2$ and LiFeAs: Density Functional Calculations
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