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 vm 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.