Structural, mechanical, and electronic properties of Zr – Te compounds from first-principles calculations

The first-principles calculations based on density functional theory are used to obtain structural, mechanical, and electronic properties of Zr–Te compounds. The optimized structural parameters are consistent with the available experimental data. The calculated mechanical properties and formation energy show that the Zr–Te compounds are all mechanically and thermodynamically stable. The bulk modulus B, shear modulus G, Young's modulus E, Debye temperature Θ _D, and sound velocity v_m are listed, which are positively correlated with the increasing of atomic fraction of Zr. The behaviors of density of states of Zr–Te compounds are obtained. Furthermore, the electronic properties are discussed to clarify the bonding characteristics of compounds. The electronic characteristics demonstrate that the Zr–Te systems with different phases are both covalent and metallic. (paper)