Self-consistent Local Density calculations have been performed to investigate electronic structure, charge distribution and chemical bonding in PbZri_xTix03 (PZT) and Pb(Zr1.ySny)1.xTix03 (PSZT) materials. The Discrete Variational Xα Method (DV-Xα) with an embedded cluster scheme was used to analyze effects of isovalent metal substitution in the antiferroelectric (AFE) region of PZT phase diagram. Consequences of AFE structural distortions in terms of changes in. charge distribution and chemical bonding have been studied. Mössbauer isomer shift parameter and electric field gradient for the tin-substituted PSZT compound are presented for the comparison with experiment.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics