Theoretical investigation of the electronic and magnetic properties of the orthorhombic phase of Ba(Fe${}_{1-x}$Co${}_x$)${}_2$As${}_2$

Abstract

We present a comprehensive study on the low-temperature orthorhombic phase of Ba(Fe${}_{1-x}$Co${}_x$)${}_2$As${}_2$ based on the Korringa-Kohn-Rostoker-Green function approach. Using this bandstructure method in combination with the coherent potential approximation alloy theory we are able to investigate the evolution of the magnetic and electronic properties of this prototype iron pnictide for arbitrary concentrations $x$, while dealing with the chemical disorder without uncontrolled simplifications by using solely a rigid band shift or the virtual crystal approximation. We discuss the development of the site resolved magnetic moments for the experimentally observed stripe antiferromagnetic order together with the strong electronic anisotropy of the Fermi surface and compare it with angle-resolved photoemission spectroscopy measurements of detwinned crystals. We furthermore calculate magnetic exchange coupling parameters $J_{ij}$ and use them for Monte-Carlo simulations on the basis of the classical Heisenberg model to get an insight on the temperature dependence of the magnetic ordering on the cobalt concentration.

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Cited by in corpus (6)

• Fermi surface and effective masses in photoemission response of the (Ba${}_{1-x}$K${}_x$)Fe${}_2$As${}_2$ superconductor
• Electronic structures of doped BaFe${}_2$As${}_2$ materials: virtual crystal approximation versus super-cell approach
• Origin of the DC and AC conductivity anisotropy in iron-based superconductors: scattering rate versus spectral weight effects
• Charge doping versus impurity scattering in chemically substituted iron-pnictides
• Theoretical study on the anisotropic electronic structure of antiferromagnetic BaFe${}_2$As${}_2$ and Co-doped Ba(Fe${}_{1-x}$Co${}_x$)${}_2$As${}_2$ seen by angle-resolved photoemission
• Study of the hyperfine fields in the BaFe${}_2$As${}_2$ family and its relation to the magnetic moment