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

Abstract

Density Functional Theory and Monte Carlo Simulation were used to study the electronic and magnetic properties of X3Pt and XPt3 binary alloys (where X = Fe, Co, or Ni), possessing L12 structure. Our results were carried out using a ferromagnetic phase for these binary alloys and showed a Curie temperature (Tc) above room temperature for X3Pt and below room temperature for XPt3. We calculated the exchange interactions Jxx, JxPt, and JPtPt and found that JNiNi in the Ni3Pt compound was the strongest. Finally, we calculated the magnetocrystalline anisotropy for these alloys.