Based on first-principles calculations, we show that the abundant Cu-Ca antisite defect contributes sizably to dielectric screening in single-crystal CaCu3Ti4O12. Cu-Ca has a multi-minimum off-center equilibrium configuration, whereby it possesses a large and easily reorientable dipole moment. The low-temperature and frequency cut-off behavior of Cu-Ca-induced response is consistent with experiment.

Reorientable dipolar Cu-Ca antisite and anomalous screening in CaCu3Ti4O12

DELUGAS, PIETRO DAVIDE;FIORENTINI, VINCENZO;
2010-01-01

Abstract

Based on first-principles calculations, we show that the abundant Cu-Ca antisite defect contributes sizably to dielectric screening in single-crystal CaCu3Ti4O12. Cu-Ca has a multi-minimum off-center equilibrium configuration, whereby it possesses a large and easily reorientable dipole moment. The low-temperature and frequency cut-off behavior of Cu-Ca-induced response is consistent with experiment.
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11584/98392
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 12
  • ???jsp.display-item.citation.isi??? 11
social impact