Electronic structure and magnetic properties of L1_0 binary alloys

Abstract

We present a systematic study of the magnetic properties of L1$_0$ binary alloys FeNi, CoNi, MnAl and MnGa via two different density functional theory approaches. Our calculations show large magnetocrystalline anisotropies in the order $1~\text{MJ/m}^3$ or higher for CoNi, MnAl and MnGa while FeNi shows a somewhat lower value in the range $0.48 - 0.77 ~\text{MJ/m}^3$. Saturation magnetization values of $1.3~\text{MA/m}$, $1.0~\text{MA/m}$, $0.8~\text{MA/m}$ and $0.9~\text{MA/m}$ are obtained for FeNi, CoNi, MnAl and MnGa respectively. Curie temperatures are evaluated via Monte Carlo simulations and show $T_\text{C}=916~\text{K}$ and $T_\text{C}=1130~\text{K}$ for FeNi and CoNi respectively. For Mn-based compounds Mn-rich off-stoichiometric compositions are found to be important for the stability of a ferro or ferrimagnetic ground state with $T_\text{C}$ greater than $600~\text{K}$. The effect of substitutional disorder is studied and found to decrease both magnetocrystalline anisotropies and Curie temperatures in FeNi and CoNi.