The effects of strain on the ordered phases of NixPt1-x (x = 0.25, 0.5, and 0.75)

The quasiparticle band structures of ordered NixPt1-x

“…These observations are reflected in the current study. The magnitudes of both the magnetic momenta μ Pt and μ Ni presented in the current work agree with values presented in the more recent DFT studies of the ordered Ni-Pt alloys [16] . This latter study thoroughly investigated the effects of both spin polarisation and relativistic treatments of the ordered alloys, and the atomic origins of the moments seen in these alloys.…”

“…This latter study thoroughly investigated the effects of both spin polarisation and relativistic treatments of the ordered alloys, and the atomic origins of the moments seen in these alloys. The level of agreement between the current work and the recent work [16] suggests that the level of DFT approximation used in the current work is optimal.…”

“…This is because the wave-functions in these regions will interact with those in the surface. Recent computational studies have focussed on the selvedge character by applying strain to Ni-Pt [16] , and both the Co-Pt and Fe-Pt systems [17] and have discussed the magnetic character of these alloys under both compressive and tensile loading.…”

Binding Site Transitions Across Strained Oxygenated and Hydroxylated Pt(111)

“…The origins of the surface magnetisation for both O-and OH-bearing systemsa re discussed in terms of the state-resolved electronic populations and of the surface charge density. distances within the crystal and the amount of overlap between the electronic orbitals of neighbouring atoms, which consequently will affect the electronic character of the entire system.I nvestigations into the ordered phases of Ni x Pt 1Àx (x = 0.25, 0.5, and 0.75) [8] andb oth Pt x Fe 1Àx and Pt x Co 1Àx [9] have been recently performed. The investigations focussed on the magnetisation of the unit cell and on the occupancy of the fully state-resolved atomic orbitals.…”

“…In the current context, the technique is a simplification to render the systems more accessible to computationals tudy.I ncluding ordered selvedge and bulk alloy layers increases the degrees of structural freedom significantly.F urther,P t x M 1Àx (M = metal)s ystemsa re often experimentally disordered and with ar ange of stoichiometries. [8,9] The treatment of alloys with combinations short-and long-range order (i.e. disordered and ordered alloys, respectively) is aw ell-known problem;t heoretically,s tatistical treatments [11] have been applied successfully.D ensityf unctional theory (DFT) treatments, however,r equire ag reater level of structurald efinition and consequently structurala pproximations are often used.…”