First - principles calculations on stability and mechanical properties of various ABO(3) and their alloys

Akgenc B., Kinaci A., TAŞSEVEN Ç. , Cagin T.

MATERIALS CHEMISTRY AND PHYSICS, cilt.205, ss.315-324, 2018 (SCI İndekslerine Giren Dergi) identifier identifier


In this study, we perform first principle calculations based on density functional theory (DFT) to obtain the ground state structural, elastic and dielectric properties of various ABO(3) type ceramics and their {A(x)A'((1-x))}BO3 and A(BxB'((1-x))}O-3 alloys. To represent alloy perovskites, we employ supercells with species A, A' = Ba, Sr, Pb; B, B' = Ti, Zr. The effects of composition and atomic configuration/order on lattice structure, thermodynamics, elastic constants and dielectric properties are evaluated. In calculations, we have used linear response and homogeneous field methods and we have also provided an assessment of the performance of these approaches in the determination of aforementioned properties.