Anisotropic elastic properties and electronic structure of Sr-Pb compounds

Phase stabilities, anisotropic elastic properties and electronic structures of seven Sr-Pb binary compounds have been investigated by using first-principles based on the density functional theory. The calculated equilibrium structural parameters are in good agreement with available experimental data. The phase stabilities were obtained by formation enthalpies calculations. The bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratios and hardness were evaluated. The mechanical anisotropy was characterized by calculating several different anisotropic indexes and describing the three-dimensional (3D) surface constructions. Finally, the electronic structures, such as band structures and total density of states were discussed. (C) 2014 Elsevier B.V. All rights reserved.