Ab initio calculations of structural, optical and magnetic properties of ordered MxPt1-x, (M= Co, Ni, Fe and Mn) binary alloys

Ab initio calculations of the structural, optical and magnetic properties of ordered
M x Pt 1-x, ( M= Co, Ni, Fe and Mn) binary alloys have been performed. The optimized
parameters of L10 CoPt, FePt and MnPt systems have been calculated and found to be
(a o = 3.805, c o = 3.707 )Å, (a o = 3.88 , c o = 3.73 )Å and (a o = 4.03 , c o = 3.69 )Å,
respectively. In addition, we found that L12 Ni 3 Pt exhibits a o = 3.64 Å. Our
calculations of electronic band structure, density of states (DOS) and partial density of
states of M x Pt 1-x binary alloys indicate that the contributions to total DOS of M x Pt 1-x
come mainly from M-3d and Pt-5d electronic states, in CoPt , Ni 3 Pt, FePt and MnPt.
Furthermore, magneto-crystalline Anisotropy Energy (MAE) of CoPt, FePt and MnPt
systems have been calculated using The Force theorem and the slap approach and
found to be (5 × 10 7 erg/cm 3 ), (6.5× 10 7 erg/cm 3 ) and (1.2 × 10 7 erg/cm 3 ) respectively.
Our results reveal that ordered M x Pt 1-x exhibit attractive optical and magnetic
properties that make them potential candidates for optical-electronic and magneto-
optical devices.