Abstract
We present a systematic study of the magnetic properties of binary alloys FeNi, CoNi, MnAl, and MnGa via two different density functional theory approaches. Our calculations show large magnetocrystalline anisotropies in the order or higher for CoNi, MnAl, and MnGa, while FeNi shows a somewhat lower value in the range . Saturation magnetization values of , , , and are obtained for FeNi, CoNi, MnAl, and MnGa, respectively. Curie temperatures are evaluated via Monte Carlo simulations and show and 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 greater than . The effect of substitutional disorder is studied and found to decrease both magnetocrystalline anisotropies and Curie temperatures in FeNi and CoNi.
- Received 29 April 2014
- Revised 12 June 2014
DOI:https://doi.org/10.1103/PhysRevB.90.014402
©2014 American Physical Society