Ab initio study of structural, electronic, and elastic properties of M2SbP (M = Ti, Zr, and Hf)
Department of Physics, Faculty of sciences, University of Setif, Setif, Algeria
Corresponding author: a firstname.lastname@example.org
Revised: 19 December 2008
Published online: 14 March 2009
This study predicts the structural behaviour of selected M2SbP compounds with the same structure as MAX phases. Zero pressure results of the lattice parameters, equilibrium volume, and the internal parameter ZM are calculated with an error less than 3%. Band structure, total and partial density of states were calculated and show the metallic character of these phases. Moreover we observed strong hybridising states; M d–P p, and M d–Sb p. The pressure dependence of the volume, and the lattice parameters were studied. The stiffness of M–P, and M–Sb bonds was discussed in term of relative length change under hydrostatic pressure. Hf2SbP present the highest bulk modulus and the unidirectional elastic modulus C33 is slightly greater than C 11.
PACS: 77.84.Bw – Elements, oxides, nitrides, borides, carbides, chalcogenides, etc. / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections / 74.62.Fj – Pressure effects
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2009