Electronic structure calculations of hexagonal and cubic phases of Co3Pt

Using first principles electronic structure calculations we investigated structural and magnetic properties of three distinct phases of Co3Pt. Relaxed lattice constants, total energies, magnetocrystalline anisotropies, and density of states were calculated for each phase at their equilibrium lattice constants, as well as under expansion and contraction stresses. These computations may help clarify the results of some recent but ambiguous experiments on Co3Pt.