Modelling of the phase transitions sequence in KNbO3 and BaTiO3 View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

1997-12

AUTHORS

S. Tinte, M. Sepliarsky, M.G. Stachiotti, R.L. Migoni, C.O. Rodriguez

ABSTRACT

Interatomic potentials are determined in the framework of the nonlinear oxygen polarizability model to describe the structural behavior of KNbO3 and BaTiO3 as a function of temperature. To this purpose, the adiabatic potential is evaluated for different ferroelectric distortions and the model potential parameters are improved by comparing with total energies from full-potential LMTO calculations. Phonon dispersion curves are computed to test if the model reproduces the pronounced two-dimensional character instabilities found by first-principles lattice dynamics using a linear response approach. Finally, the phase diagram for KNbO3 is obtained through a constant-pressure molecular dynamics simulation. More... »

PAGES

721-724

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s002570050515

DOI

http://dx.doi.org/10.1007/s002570050515

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1008115442


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