Abstract:
The structural, electronic and elastic properties of pervoskites compound KCdF3 have
been calculated using full-potential linearized augmented plane wave method (FPLAPW)
based on density Functional theory (DFT). Local Density approximation (LDA)
and generalized gradient approximation (GGA) is used as Exchange correlation potential.
The calculated Structural parameters are in good agreement with available data. We also
evaluate the elastic constant, Bulk moduli and its pressure derivative with the help of
total energy strain technique. We calculate the band structure and density of state at
different pressure range from 0-50 GPa and deduced that the band gaps increases with
increasing pressure and KCdF 3 perovskites exhibit indirect band gape from M to Γ point,
through all pressure range up to maximum.The ductility and brittleness behavior of
KCdF3 is construed through the elastic constant 𝐶𝑖𝑗 . The bulk modulus B, shear modulus
G, young modulus E, and poisons ratio ʋ KCwereere determined using the Vogit-
Reuss-Hill averaging scheme. The Debye temperature and sound velocity can also be
obtained from the elastic constants. To complete the fundamental characteristics of this
compound we have analyzed the thermodynamic properties such as thermal expansion
coefficient, entropy, Debye temperature and specific heats in the whole pressure range
from 0-60 GPa and temperature range from 0-1000 K.
