Abstract
Structural, electronic, magnetic, and thermomagnetic properties of CoPt and NiPt alloys are investigated using first-principles calculations with the aid of density functional theory (DFT) and Monte Carlo simulation (MCs). Spin configurations for antiferromagnetic and ferromagnetic states are proposed to explore the magnetic properties of both alloys. The Coulomb interaction (U) is implemented to improve the localization of the d orbital. Our calculations indicate that the ferromagnetic state is the most stable configuration for the studied alloys. Furthermore, our results indicate that the magnetocrystalline anisotropy energy can be enhanced via tetragonal distortion. Finally, a high Curie temperature is observed for both CoPt and NiPt using Monte Carlo simulation.
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