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

TL;DR

This study uses advanced computational methods to analyze the electronic and magnetic properties of the orthorhombic phase of Ba(Fe$_{1-x}$Co$_x$)$_2$As$_2$, revealing how doping affects magnetism and electronic structure.

Contribution

It provides a detailed theoretical investigation of magnetic and electronic evolution across cobalt doping levels using a combination of bandstructure, alloy theory, and Monte Carlo simulations.

Findings

Magnetic moments develop with stripe antiferromagnetic order.

Strong electronic anisotropy observed in Fermi surface.

Temperature-dependent magnetic ordering characterized for various Co concentrations.

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.