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Structural, elastic and electronic properties of CaSrTt (Tt=Si, Ge, Sn and Pb)
Last modified: 2018-07-22
Abstract
We present an ab initio study of the structural, elastic and electronic properties of CaSrTt (Tt=Si, Ge, Sn and Pb) compounds. The calculations are based on the DFT theory with generalized gradient approximation (GGA) which is found to describe the properties of these materials rather well. In particular, the calculated lattice constants and equilibrium volumes are in good agreement with experiments with a deviation less than 0,67% for a ,2,74% for b and 1,7% for c for the equilibrium volume the deviation does not exceed 4,7% . Single crystal elastic stiffness's (Cij) were calculated and the polycrystalline elastic moduli (B and G) were estimated according to Voigt, Reuss and Hill's approximations. Electronic band structure calculations suggest that these compounds are semiconductors, in agreement with literature data on their analogues..