Structural, electronic and magnetic properties of MxPt1-x, (M= Co, Ni and V) binary alloys

The structural, optical and magnetic properties of ordered MxPt1-x (M = Co, Ni and V) binary alloys have been investigated using Vienna ab initio Simulation Package (VASP) within the framework of Density Functional Theory (DFT) and the Generalized Gradient Approximation (GGA). Ab initio calculations have been performed to obtain the most stable structure for each of the three binary systems. In addition, the optical and electrical properties such as electronic band structure, density of states and partial density of states of MxPt1-x binary alloys have been investigated. Specifically, total energy minimization has been performed to calculate the equilibrium in-plane, a(o), out-of-plane, c(o), and volume, V-o, structural lattice parameters of MxPt1-x binary alloys. We found that a(o), c(o) and V-o for CoPt, NiPt and VPt 3 equal to (a(o) = 3.806 A, c(o) = 3.707 A and V-o = 53.7 A(3)) (a(o) = 3.84 A, c(o) = 3.62 A and V-o = 53.64 A(3)) and (a(o) = 3.88 A, c(o) = 7.88 A and V-o = 118.71 A(3)) respectively. Furthermore, the magnetocrystalline anisotropy energies (MAE) have been calculated to get a deeper insight into magnetic characteristics of the MxPt1-x binary alloys. We found that MAE values for CoPt, NiPt and VPt3 binaries are equal to 1.60, 0.231 and 0.0116 meV/unit cell respectively. These MAE values correspond to magneto-crystalline anisotropy constant K values equal to 4.8 x10(7), 6.9 x10(6) and 1.46 x 10(5) erg/cm(3). The obtained results reveal that CoPt and NiPt binary systems exhibit attractive optical and magnetic properties, which make both systems potential candidates for magneto-optical and optical-electronic devices. Our results are in good agreement with the previous experimental and theoretical findings.