Based on first-principles calculations, we show that the abundant CuCa antisite defect contributes sizably to dielectric screening in single-crystal CaCu3Ti4O12. CuCa 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 CuCa-induced response is consistent with experiment.
Reorientable dipolar CuCa antisite and anomalous screening in CaCu3Ti4O12
Alippi P;Raineri V
2010
Abstract
Based on first-principles calculations, we show that the abundant CuCa antisite defect contributes sizably to dielectric screening in single-crystal CaCu3Ti4O12. CuCa 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 CuCa-induced response is consistent with experiment.File in questo prodotto:
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