Mechanical properties of tetragonal and orthorhombic phases of quasi-one-dimensional antiferromagnet kcuf3

Abstract

The density functional theory was used to calculate the elastic constants for the two tetragonal (a-type) and (d-type), and the orthorhombic structures of KCuF3. Based on the single elastic constants the polycrystalline mechanical properties such as bulk, shear, Young moduli and Poisson ratio using Reuss-Voigt-Hill averaging method were estimated. Furthermore, the sound transverse and longitudional velocities (along the a-axis and c-axis) were calculated and the Debye temperatures were determined for all three investigated phases.