Structural, electronic and magnetic properties of the ordered binary FePt, MnPt, and CrPt3 alloys

We perform ab initio simulations to investigate the structural, electronic and magnetic properties of the ordered binary FePt, MnPt, and CrPt3 alloys. In particular, equilibrium structural lattice parameters, electronic properties such as density of states (DOS), partial density of states (PDOS) and electronic band structure of each binary alloys are investigated and interpreted. Moreover, the magneto-crystalline anisotropy energies (MAE) are calculated. We found MAE values of FePt, MnPt and CrPt3 ordered alloys to be 2.66, 0.46 and 0.42 meV/f.u., respectively, corresponding to magneto-crystalline anisotropy constant K of 7.6 × 107, 1.3 × 107 and 1.1 × 107 erg/cm3, respectively. The large MAE and K values reveal that FePt, MnPt and CrPt3 binary alloys are eligible to be key components in magneto-optical and opto-electronic devices. In addition, we estimated the Curie temperatures of the three ordered alloys from exchange energy. We found the TC of L10-FePt, L10-MnPt and L12 CrPt3 to be 955 K, 989 K and 762 K, respectively. The high Curie temperatures obtained enable the ordered alloys to serve as write assist in Heat-Assisted Magnetic Recording (HAMR). We believe that our findings would pave the way to fabricate bulk and thin films based on the ordered binary FePt, MnPt, and CrPt3 ordered alloys that have attractive electronic and magnetic properties. Materials science; Condensed matter physics; Ordered binary alloys; Magneto-crystalline anisotropy energy (MAE); Spin density functional theory; Magneto-crystalline anisotropy constant; Force theorem; Structural properties; Electronic properties