Structural, electronic, and magnetic properties of X3Pt and XPt3 (X=Fe, Co, or Ni) alloys: Density functional theory and Monte Carlo simulation.

Density Functional Theory and Monte Carlo Simulation were used to study the electronic and magnetic properties of X 3 Pt and XPt 3 binary alloys (where X = Fe, Co, or Ni), possessing L1 2 structure. Our results were carried out using a ferromagnetic phase for these binary alloys and showed a Curie temperature (T c) above room temperature for X 3 Pt and below room temperature for XPt 3. We calculated the exchange interactions J x x , J x P t , and J P t P t and found that J N i N i in the Ni 3 Pt compound was the strongest. Finally, we calculated the magnetocrystalline anisotropy for these alloys. • Electronic and magnetic properties of X3Pt and XPt3 binary alloys are studied using Density functional theory and Monte Carlo simulation. • Our results indicate that Curie temperature (T c) is above room temperature for X3Pt and below room temperature for XPt3 • The exchange interactions J x x , J x P t and J P t P t are studied and revealed that J N i N i in N i 3 P t is the strongest. • Weak hybridization between X-3d and Pt-5d orbitals near Fermi energy and strong hybridization between Pt-5d orbital and X-3d are observed. [ABSTRACT FROM AUTHOR]