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Structural, electronic, magnetic and thermodynamic properties of Ni1−xTixO alloys an ab initio calculation and Monte Carlo study

ABSTRACT Structural, electronic, magnetic and thermodynamic main features for Ni1−xTixO ternary alloys in rock-salt structure with Ti content in the range were studied using the full potential Linearized augmented plane wave (FP-LAPW) method within density functional theory. The exchange-correlation potential was calculated by the generalized gradient approximation. The analysis of the electronic density of states curves allowed the computation of the magnetic moments which are considered to lie along (010) axes. The thermodynamic stability of this alloy was investigated by calculating the excess enthalpy of mixing as well as the phase diagram. In addition, the Monte Carlo simulations have been exploited to calculate the transition temperature and magnetic coercive field in the alloy.