A new family of iron pnictides: BaFeAs2 and BaFeSb2

Abstract

We investigate the structural, electronic, and magnetic properties of the hypothetical compound BaFePn2 (Pn = As and Sb), which is isostructural to the parent compound of the high temperature superconductor LaFeAsO1-xFx. Using density functional theory, we show that the Fermi surface, electronic structure and the spin density wave instability of BaFePn2 are very similar to the Fe based superconductors. Additionally, there are very dispersive metallic bands of a spacer Pn layer, which are almost decoupled from FePn layer. Our results show that experimental study of BaFePn2 can test the role of charge and polarization fluctuation, importance of two dimensionality in mechanism of superconductivity.

4.2 pages, 4 figures

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• Electronic structure studies of BaFe2As2 by angle-resolved photoemission spectroscopy
• Dynamical Screening Effects in Correlated Electron Materials -- A Progress Report on Combined Many-Body Perturbation and Dynamical Mean Field Theory: "GW+DMFT"
• The effect of As-Chain layers in CaFeAs${}_2$
• Correlated materials design: prospects and challenges
• Structural and magnetic phase transitions in Ca${}_{0.73}$La${}_{0.27}$FeAs${}_2$ with electron overdoped FeAs layers
• A Geometrically Frustrated Trimer-Based Mott Insulator
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• Superconductivity and Dirac Fermions in 112-phase Pnictides
• Material design of indium based compounds: possible candidates for charge, valence, and bond disproportionation and superconductivity
• Phase stability and large in-plane resistivity in the 112-type iron-based superconductor Ca${}_{1-x}$La${}_x$FeAs${}_2$
• Study for material analogs of FeSb${}_2$: material design for thermoelectric materials
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