First-principles studies of ferroelectric oxides

Rabe, K. M.; Ghosez, Philippe

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First-principles studies of ferroelectric oxides

Rabe, K. M.; Ghosez, Philippe

2007 • In Physics of Ferroelectrics: A Modern Perspective

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Abstract :

[en] The application of first-principles methods to the study of ferroelectric oxides is reviewed. While the main focus is on the perovskites, particularly the most-studied compounds BaTiO3, PbTiO3, and SrTiO3, other oxide families, including LiNbO3, layered perovskites, nitrites and nitrates, and electronic and magnetic ferroelectrics, are included. Results are presented for crystal structure, polarization and dielectric and piezoelectric coefficients. The identification of lattice instabilities through the computation of phonon dispersion relations for a high-symmetry reference phase is presented. Results at nonzero temperature, obtained through effective Hamiltonian and interatomic potential approaches, are given. Calculations for solid solutions, defects, thin films, superlattices and nanostructures are described. Challenges and prospects for future research are identified.

Disciplines :

Physics

Author, co-author :

Rabe, K. M.

Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Language :

English

Title :

First-principles studies of ferroelectric oxides

Publication date :

2007

Main work title :

Physics of Ferroelectrics: A Modern Perspective

Publisher :

Springer-Verlag Berlin, Berlin, Germany

Collection name :

Topics in Applied Physics; 105

Pages :

117-174

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since 02 December 2009

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321

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300

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