Doping effect on electronic band structure and magnetic properties of <font>MFeAs</font>(<font>M</font> = <font>Li</font>, <font>Na</font>)

In this paper, detailed examination of the doping effect on electronic band structure, magnetic properties of nonmagnetic (NM) and striped antiferromagnetic (S-AFM) phases of MFeAs ( M = Li , Na ) compounds were carried out using ab initio method. The crystal structure of these compounds is a well known tetragonal structure. Self-consistent calculations were performed by plane wave pseudo potential, density functional based method using PWSCF-Quantum Espresso code. To study the structural phase stability, the total energies of these compounds were calculated as a function of reduced volumes and fitted with Brich Murnaghan equation. 3d valence elements like Mn , Co induce strong local magnetic moments on doping. However, Cu substitution weakens the average local moments. The 3d elements on doping at Fe site directly affect the electrons correlations in the Fe – As layer.