Ab initio study of the relation between electric polarization and electric field gradients in ferroelectrics (Articolo in rivista)

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• Ab initio study of the relation between electric polarization and electric field gradients in ferroelectrics (Articolo in rivista) (literal)

Anno

• 2012-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1103/PhysRevB.86.035145 (literal)

Alternative label

• J. N. Gonçalves 1, A. Stroppa 2, J. G. Correia 3, T. Butz 4, S. Picozzi 2, A. S. Fenta 1, and V. S. Amaral 1 (2012)
  Ab initio study of the relation between electric polarization and electric field gradients in ferroelectrics
  in Physical review. B, Condensed matter and materials physics
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• J. N. Gonçalves 1, A. Stroppa 2, J. G. Correia 3, T. Butz 4, S. Picozzi 2, A. S. Fenta 1, and V. S. Amaral 1 (literal)

Pagina inizio

• 035145 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url

• http://link.aps.org/doi/10.1103/PhysRevB.86.035145 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 86 (literal)

Rivista

• Physical review. B, Condensed matter and materials physics (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

• 3 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• 1 Departamento de Física and CICECO, Universidade de Aveiro, 3810-193 Aveiro, Portugal 2 CNR-SPIN, 67100 L'Aquila, Italy 3 Instituto Tecnológico e Nuclear, UFA, 2686-953 Sacavém, Portugal 4 Fakultät für Physik und Geowissenschaften, Institut für Experimentelle Physik II, Universität Leipzig, Linnéstrasse 5, 04103 Leipzig, Germany (literal)

Titolo

• Ab initio study of the relation between electric polarization and electric field gradients in ferroelectrics (literal)

Abstract

• The hyperfine interaction between the quadrupole moment of atomic nuclei and the electric field gradient (EFG) provides information on the electronic charge distribution close to a given atomic site. In ferroelectric materials, the loss of inversion symmetry of the electronic charge distribution is necessary for the appearance of the electric polarization. We present first-principles density functional theory calculations of ferroelectrics such as BaTiO3, KNbO3, PbTiO3 and other oxides with perovskite structures, by focusing on both EFG tensors and polarization. We analyze the EFG tensor properties such as orientation and correlation between components and their relation with electric polarization. This work supports previous studies of ferroelectric materials where a relation between EFG tensors and polarization was observed, which may be exploited to study the ferroelectric order when standard techniques to measure polarization are not easily applied. (literal)

Prodotto di

• Proprietà strutturali, elettroniche e vibrazionali di sistemi a forte correlazione elettronica (MD.P04.025.003) (Modulo)

Autore CNR

• SILVIA PICOZZI (Unità di personale interno)
• ALESSANDRO STROPPA (Unità di personale interno)

Incoming links:

Autore CNR di

• SILVIA PICOZZI (Unità di personale interno)
• ALESSANDRO STROPPA (Unità di personale interno)

Prodotto

• Proprietà strutturali, elettroniche e vibrazionali di sistemi a forte correlazione elettronica (MD.P04.025.003) (Modulo)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Physical review. B, Condensed matter and materials physics (Rivista)