A first-principles study on structural stability and mechanical properties of polar intermetallic phases CaZn2 and SrZn2

摘要

Structural stability and electronic properties of polar intermetallic CaZn2 and SrZn2 in both CeCu2-type and MgZn2-type structures have been investigated using first-principles method. The calculated equilibrium lattice parameters agree closely with the available experimental and other theoretical results. In terms of formation enthalpy, it is discovered that the present compounds with CeCu2-type structure are energetically more stable than that with MgZn2-type. They are all mechanically stable according to the criteria of elastic stability. In particular, we have investigated the pressure effect on the compressive behaviour and structural stability of each compound. Subsequently, the bulk modulus, shear modulus, Young's modulus, theoretical hardness, Poisson's ratio and Debye temperature in the ground state can be estimated using Voigt-Reuss-Hill homogenization method. Mechanical anisotropy is characterized by the anisotropic factors and direction-dependent Young's modulus. Finally, the electronic structures are determined to reveal the bonding characteristics of considered phases.