Landau-Devonshire thermodynamic potentials for displacive perovskite ferroelectrics from first principles

0505530 - FZÚ 2020 RIV US eng J - Článek v odborném periodiku
Pitike, K.C. - Khakpash, N. - Mangeri, John - Rossetti, G.A. - Nakhmanson, S.M.
Landau-Devonshire thermodynamic potentials for displacive perovskite ferroelectrics from first principles.
Journal of Materials Science. Roč. 54, č. 11 (2019), s. 8381-8400. ISSN 0022-2461. E-ISSN 1573-4803
Institucionální podpora: RVO:68378271
Klíčová slova: first principles * ferroelectrics * phase transitions
Obor OECD: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Impakt faktor: 3.553, rok: 2019
Způsob publikování: Omezený přístup
https://doi.org/10.1007/s10853-019-03439-2

A general approach for fitting Landau–Devonshire thermodynamic potentials directly from first principles is developed for simple displacive ferroelectric perovskite materials. As the first step, a PbTiO3 potential is parameterized completely from density functional theory calculations as a test case, under the only assumption that the transition between the non-polar and polar phases is of first order. The utility of this approach is assessed by comparing quantities characterizing the phase transition, dielectric and piezoelectric properties and equibiaxial strain–temperature phase diagrams with the predictions of several thermodynamic potentials parameterized from experimental data.
Trvalý link: http://hdl.handle.net/11104/0297017