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Phonons and Static Dielectric Constant in CaTiO3 From First Principles

Published

Author(s)

Eric J. Cockayne, Benjamin P. Burton

Abstract

CaTiO3 has a static dielectric constant that extrapolates to a value greater than 300 at zero temperature. We investigate the origin of this large dielectric response on a microscopic level, using first-principles plane-wave pseudopotential density functional theory calculations. The electronic dielectric tensor and the complete set of zone center phonons and ionic Born effective charges are determined for CaTiO3 in its low temperature 20-atom per cell orthorhombic phase via frozen phonon electronic structure, polarization and force constant calculations. Dispersion theory is then used to obtain the dielectric tensor. The dielectric response is dominated by low frequency (n ~ 90 cm-1) polar optical modes in which cation motion opposes oxygen motion. The frequencies of these phonons, and thus the dielectric constant, are predicated to be pressure-sensitive.
Citation
Physical Review B (Condensed Matter and Materials Physics)
Volume
62
Issue
6

Keywords

Ab-initio calculation, calcium titanate, dielectric permittivity, infrared and raman spectra, lattice dynamics

Citation

Cockayne, E. and Burton, B. (2000), Phonons and Static Dielectric Constant in CaTiO<sub>3</sub> From First Principles, Physical Review B (Condensed Matter and Materials Physics), [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=850401 (Accessed June 24, 2024)

Issues

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Created August 1, 2000, Updated February 19, 2017