Abstract
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, ao, out-of-plane, co, and volume, Vo, structural lattice parameters of MxPt1-x binary alloys. We found that ao, co and Vo for CoPt, NiPt and VPt3 equal to (ao = 3.806 A, co = 3.707 A and Vo = 53.7 A3) (ao = 3.84 A, co = 3.62 A and Vo = 53.64 A3) and (ao = 3.88 A, co = 7.88 A and Vo = 118.71 A3) respectively. Furthermore, the magneto-crystalline 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 ×107, 6.9 ×106 and 1.46 × 105 erg/cm3. 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.
Highlights
Magnetic materials based on transition metals such as cobalt (Co) and nickel (Ni) and their chemical binary compounds are extremely important because of their potential applications in optical filters [1], data storage [2], magnetic recording media [3] and biomedical applications [4, 5]
We present a brief introduction to the Vienna ab initio Simulation Package (VASP) that is installed on the clusters of the Holland Computing Center (HCC) affiliated by the University of Nebraska
The optimized structures of all compounds investigated in this work were obtained by minimizing the total energy until the changes in energy between two consecutive SCF steps were less than 0.001 meV and the Hellmann–Feynman forces acting on each atom was reduced to be less than 0.0002 eV/Å
Summary
Magnetic materials based on transition metals such as cobalt (Co) and nickel (Ni) and their chemical binary compounds are extremely important because of their potential applications in optical filters [1], data storage [2], magnetic recording media [3] and biomedical applications [4, 5]. Compared to other binary alloys, the transition metals-platinum binary alloys such as (FePt, CoPt and MnPt) show excellent mechanical, optical and magnetic properties. They are recognized to exhibit high coercivity and large magneto-crystalline anisotropy energies (MAE) [10, 11]. Several approaches have been proposed for the accurate calculation of MAE parameter in magnetic based-compounds because this parameter determines how these compounds would be integrated into magneto-optical devices
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