Electronic structure of LaFe1-xCoxAsO from first principle calculations

Abstract

Based on the first-principles calculations, we have investigated the geometry, binding properties, density of states and band structures of the novel superconductor LaFe1-xCoxAsO and its parent compounds with the ZrCuSiAs structure. We demonstrate that La-O bond and TM-As (TM=Fe or Co) bond are both strongly covalent, while the LaO and TMAs layers have an almost ionic interaction through the Bader charge analysis. Partial substitution of iron with cobalt modify the Fermi level from a steep edge to a flat slope, which explains why in this system Co doping suppresses the spin density wave (SDW) transition.

18 pages, 6 figures

References in corpus (5)

• Superconductivity at 38 K in the iron arsenide (Ba1-xKx)Fe2As2
• Thorium-doping induced superconductivity up to 56 K in Gd1-xThxFeAsO
• Superconductivity at 52 K in iron-based F-doped layered quaternary compound Pr[O1-xFx]FeAs
• Electronic Structure and Doping in BaFe${}_2$As${}_2$ and LiFeAs: Density Functional Calculations
• Itinerant Ferromagnetism in layered crystals LaCoOX (X = P, As)

Cited by in corpus (1)

• Superconductivity in layered iron Selenide induced by cobalt- and sodium-doping