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The first principles calculations of structural and magnetic properties of the Heusler material Mn2NiAl, have been studied using a full potential linearized augmented plane wave (FP-LAPW) within the density-functional theory (DFT). The phase stability of the cubic austenitic (L21) structure for Mn2NiAl in both Cu2MnAl (Fm3 m space group) and Hg2CuTi (F43 m space group) type of structures with ferromagnetic and antiferromagnetic states, has been treated by applying the generalized gradient approximation proposed by Wu and Cohen (WC-GGA) alongside with the martensitic structure of Mn2NiAl. The analysis of phase stability, cohesive energy and the calculated formation enthalpy of Mn2NiAl reveal that the ferromagnetic MnMnNiAl is the most stable type of structure. Moreover, the calculated lattice parameters are found to be in good agreement with theoretical data. The variation of total magnetic moments MT(μB), MMn (μB), MNi (μB) and MAl (μB) in Mn2NiAl with pressure at varying temperature (0, 273 and 344 K), have been calculated. [ABSTRACT FROM AUTHOR]

Structural, electronic, magnetic and thermodynamic main features for Ni1-xTixO ternary alloys in rock-salt structure with Ti content in the range 0≤x≤1 were studied using the full potential Linearized augmented plane wave (FP-LAPW) method within density functional theory. The exchangecorrelation 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 ΔHm 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. [ABSTRACT FROM AUTHOR]