Many-body and Covalence Effects in the Polarization of Ferroelectric Perovskites

Details Many-body and Covalence Effects in the Polarization of Ferroelectric Perovskites Many-body and Covalence Effects in the Polarization of Ferroelectric Perovskites

1994-11-11

arxiv.org/abs/cond-mat/9411050v1

Physics

Condensed Matter

REVTeX 10 pages + 3 PostScript figures appended to the file

Scientific paper

The ferroelectric polarization of perovskite oxides is much larger than implied by displacement of static ionic charges. We use an explicitly correlated scheme to investigate the phenomenon; charge transport is evaluated as a geometric quantum phase. Both covalence and electron-electron interaction enhance polarization in the weakly correlated regime. At higher values of the electron-electron interaction, the system undergoes a transition from a band insulator to a Mott insulator: the static ionic charge is continuous across the transition, whereas the polarization is discontinuous. Above the transition, oxygen transports a positive charge.

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