DFT Studies on Ferroelectric Ceramics and Their Alloys: BaTiO$_{3}$, PbTiO$_{3}$, SrTiO$_{3}$, AgNbO$_{3}$, AgTaO$_{3}$, Pb$_{x}$Ba$_{1-x}$TiO$_{3}$ and Sr$_{x}$Ba$_{1-x}$TiO$_{3}$
Mustafa Uludo g an; D. Paula Guarin; Zully E. Gomez; Tahir Cagin; and William A. Goddard III

doi:10.3970/cmes.2008.024.215
Source CMES: Computer Modeling in Engineering & Sciences, Vol. 24, No. 3, pp. 215-238, 2008
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Abstract Aiming at a presentation of the utility of the state of art of first-principles methods (PBE flavor of Density Functional Theory, DFT) in the area of materials science and engineering, we present our studies of the equation of state and ferroelectric-paraelectric$_{ }$phase transition in several ferroelectric systems, including BaTiO$_{3}$, PbTiO$_{3}$, SrTiO$_{3}$, AgNbO$_{3}$, Pb$_{x}$Ba$_{1-x}$TiO$_{3}$ and Sr$_{x}$Ba$_{1-x}$TiO$_{3}$. We also report the Born effective charges, optical dielectric constant, and phonon dispersion relation properties from Density Functional Perturbation Theory. Computed results are compared with other theoretical results (which were mostly on BaTiO$_{3}$, PbTiO$_{3}$, cubic SrTiO$_{3})$ using various approaches, as well as experiments. The studies on AgNbO$_{3 }$and alloys are the first calculations to the best of our knowledge. The predictions obtained by DFT studies presented are in good agreement with the experimental results.
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