Artículo
Dielectric and piezoelectric properties of BiFeO3 from molecular dynamics simulations
Graf, Mónica Elisabet
; Sepliarsky, Marcelo Claudio
; Machado, Rodrigo
; Stachiotti, Marcelo Gabriel
Fecha de publicación:
06/2015
Editorial:
Pergamon-Elsevier Science Ltd
Revista:
Solid State Communications
ISSN:
0038-1098
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
A first-principles based atomistic scheme is used to investigate the dielectric and piezoelectric properties of BiFeO3. The atomistic model fitted from first-principles calculations reproduces very well the structural and polar properties of the material at finite temperature, predicting a direct transition from a lowerature R3c ferroelectric phase to a Pbnm orthorhombic phase in agreement with experiments. We use this theoretical approach to calculate intrinsic single crystal properties, which are difficult to obtain from experiments due to decomposition and leakage problems. The whole set of dielectric and piezoelectric coefficients for BiFeO3 is computed as a function of temperature, together with the orientation dependence of the longitudinal coefficient d33∗.
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Articulos(IFIR)
Articulos de INST.DE FISICA DE ROSARIO (I)
Articulos de INST.DE FISICA DE ROSARIO (I)
Citación
Graf, Mónica Elisabet; Sepliarsky, Marcelo Claudio; Machado, Rodrigo; Stachiotti, Marcelo Gabriel; Dielectric and piezoelectric properties of BiFeO3 from molecular dynamics simulations; Pergamon-Elsevier Science Ltd; Solid State Communications; 218; 6-2015; 10-13
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