INVESTIGADORES
TINTE Silvia Noemi
artículos
Título:
Modelling of the phase transition sequence in KNbO3 and BaTiO3
Autor/es:
S. TINTE; M. SEPLIARSKY; M. G. STACHIOTTI; R. L. MIGONI; C. O. RODRIGUEZ
Revista:
Z. PHYS. - B - COM. MAT.
Editorial:
Springer-Verlag
Referencias:
Año: 1997 vol. 104 p. 721 - 724
ISSN:
0722-3277
Resumen:
Interatomic potentials are determined in the frameworkof the nonlinear oxygen polarizability model to describethe structural behavior of KNbO3 and BaTiO3 as afunction of temperature. To this purpose, the adiabatic potentialis evaluated for different ferroelectric distortions andthe model potential parameters are improved by comparingwith total energies from full-potential LMTO calculations.Phonon dispersion curves are computed to test if themodel reproduces the pronounced two-dimensional characterinstabilities found by first-principles lattice dynamics usinga linear response approach. Finally, the phase diagram forKNbO3 is obtained through a constant-pressure moleculardynamics simulation.
