Artículo
Ab initio study of the one-dimensional H-bonded ferroelectric CsH2PO4
Fecha de publicación:
04/2016
Editorial:
American Physical Society
Revista:
Physical Review B
ISSN:
2469-9969
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
We studied the microscopic mechanism of the paraelectric-ferroelectric (PE-FE) phase transition of CsH2PO4 (CDP) by means of first-principles electronic structure calculations. The calculated structural parameters in the PE and FE phases as well as the total spontaneous polarization Ps obtained with the Berry phase formalism for CDP are in good agreement with experiments. The main contribution to Ps originates from a large yx component of the calculated Born effective-charge tensor for the disordered protons. Moreover, this component is ≈2.7 times larger than the zx component of the proton effective-charge tensor relevant to the polarization in the H-bonded FE KH2PO4 (KDP). This is the main feature that compensates the different number of protons per formula unit involved in the phase transitions for CDP and KDP to give close values for their measured Ps. Correlations among protons and heavy atoms along chains in the b direction lead to larger instabilities for the global and local FE distortions in CDP and its deuterated counterpart DCDP. We conclude that the tunneling particle is a dressed proton (deuteron) in agreement with experiments and with recent ab initio results for KDP.
Palabras clave:
Ferroelctricidad
,
Organico
,
Puente-H
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(IFIR)
Articulos de INST.DE FISICA DE ROSARIO (I)
Articulos de INST.DE FISICA DE ROSARIO (I)
Citación
Lasave, Jorge Augusto; Abufager, Paula Natalia; Koval, Sergio Fabian; Ab initio study of the one-dimensional H-bonded ferroelectric CsH2PO4; American Physical Society; Physical Review B; 93; 13; 4-2016
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