Published January 1, 2018
| Version v1
Journal article
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First - principles calculations on stability and mechanical properties of various ABO(3) and their alloys
Creators
- 1. Argonne Natl Lab, Nanoscale Mat, Lemont, IL 60439 USA
- 2. Yildiz Tech Univ, Dept Phys, TR-34210 Istanbul, Turkey
- 3. Texas A&M Univ, Dept Mat Sci & Engn, College Stn, TX 77845 USA
Description
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.
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