Elastic properties of mono- and poly-crystalline PbO-type FeSe1−xTex (x = 0–1.0): A first-principles study

The structural parameters of the alloys are obtained as non-magnetic cases for which justification is provided. The elastic coefficients and various moduli of the monocrystalline FeSe1−xTex system as a function of doping are predicted for the first time using density functional method. The bulk moduli, shear moduli, Young’s moduli, Poisson’s ratios, velocities of sound and Debye temperature of the corresponding poly-crystalline aggregates have been calculated and the results discussed.