Open Access

ARTICLE

DFT Studies on Ferroelectric Ceramics and Their Alloys: BaTiO₃, PbTiO₃, SrTiO₃, AgNbO₃, AgTaO₃, Pb_xBa_1-xTiO₃ and Sr_xBa_1-xTiO₃

Mustafa Uludoğan¹, D. Paula Guarin¹, Zully E. Gomez¹, Tahir Cagin¹, William A. Goddard III²

1 Texas A&M University, Artie McFerrin Department of Chemical Engineering, 519 Jack E. Brown Engineering Building, 3122 TAMU, College Station, TX 77843-3122
2 Materials and Process Simulation Center, California Institute of Technology, Pasadena CA 91125

Computer Modeling in Engineering & Sciences 2008, 24(2&3), 215-238. https://doi.org/10.3970/cmes.2008.024.215

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-paraelectricphase transition in several ferroelectric systems, including BaTiO₃, PbTiO₃, SrTiO₃, AgNbO₃, Pb_xBa_1-xTiO₃ and Sr_xBa_1-xTiO₃. 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 BaTiO₃, PbTiO₃, cubic SrTiO₃ using various approaches, as well as experiments. The studies on AgNbO₃ 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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