Study of structural, electronic, and magnetic properties of L10-ordered CoPt and NiPt: An ab initio calculations and Monte Carlo simulation

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.

Automated summary

Structural, electronic, magnetic, and thermomagnetic properties of CoPt and NiPt alloys were investigated using first-principles calculations and Monte Carlo simulation. Spin configurations for antiferromagnetic and ferromagnetic states were proposed to explore the magnetic properties of both alloys. The implementation of Coulomb interaction improved the localization of the d orbital. The results showed that the ferromagnetic state was the most stable configuration for the studied alloys. Additionally, tetragonal distortion could enhance the magnetocrystalline anisotropy energy, and both CoPt and NiPt alloys exhibited a high Curie temperature according to the Monte Carlo simulation.