Low-temperature anharmonicity of barium titanate: a path-integral molecular dynamics study
Abstract
We investigate the influence of quantum effects on the dielectric and piezoelectric properties of barium titanate in its (low-temperature) rhombohedral phase, and show the strongly anharmonic character of this system even at low temperature. For this purpose, we perform path-integral molecular-dynamics simulations under fixed pressure and fixed temperature, using an efficient Langevin thermostat-barostat, and an effective hamiltonian derived from first-principles calculations. The quantum fluctuations are shown to significantly enhance the static dielectric susceptibility (~ by a factor 2) and the piezoelectric constants, reflecting the strong anharmonicity of this ferroelectric system even at very low temperature. The slow temperature-evolution of the dielectric properties observed below ~ 100 K is attributed (i) to zero-point energy contributions and (ii) to harmonic behavior if quantum effects are turned off.
Cite
@article{arxiv.1212.5569,
title = {Low-temperature anharmonicity of barium titanate: a path-integral molecular dynamics study},
author = {Gregory Geneste and Hichem Dammak and Marc Hayoun and Mickael Thiercelin},
journal= {arXiv preprint arXiv:1212.5569},
year = {2015}
}
Comments
submitted to Phys. Rev. B