Density-Functional-Theory Study of Cohesive, Structural and Electronic Properties of Ni-Sb Intermetallic Phases

C. DELUQUE TORO; S.B. RAMOS; A. FERNÁNDEZ GUILLERMET

JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION

SPRINGER

Lugar: Berlin; Año: 2017 vol. 38 p. 223 - 230

1547-7037

This work has its roots in a long-termtheoretical research line aimed at developing a complete database withstructural, thermodynamic, cohesive and elastic properties of the intermetalliccompounds (ICs) of the type MeaXb where Me=Cu, Ni andX=In,Sn and Sb. The paper reports the results of an ab initio study of various phasesoccurring in the Ni-Sb phase diagram, viz., the low-temperature Ni3Sb(orthorhombic oP8), the high-temperature Ni3Sb (cubic cF16), Ni5Sb2(monoclinic mC28), NiSb (hexagonal hP4) and the NiSb2 (orthorhombicoP6) compounds. The molar volume, bulk modulus and its pressure derivative, theelectronic density of states (DOS) and the energy of formation from theelements of these compounds are calculated ab initio using the relativisticprojected augmented wave (PAW) method implemented in the VASP code. The LocalDensity Approximation of Ceperley and Alder and the Generalized Gradient Approximationdue to Perdew and Wang are adopted to treat the exchange and correlationenergies. Detailed comparisons between the current and previously reportedtheoretical and experimental values are reported.