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Ferroelectric, quantum paraelectric, or paraelectric? Calculating the evolution from BaTiO3 to SrTiO3 to KTaO3 using a single-particle quantum mechanical description of the ions

Tobias Esswein1*, Nicola A. Spaldin1*

1 Materials Theory, Department of Materials, ETH Zürich

* Corresponding authors emails: tobias.esswein@mat.ethz.ch, nicola.spaldin@mat.ethz.ch
DOI10.24435/materialscloud:r3-df [version v1]

Publication date: Aug 21, 2022

How to cite this record

Tobias Esswein, Nicola A. Spaldin, Ferroelectric, quantum paraelectric, or paraelectric? Calculating the evolution from BaTiO3 to SrTiO3 to KTaO3 using a single-particle quantum mechanical description of the ions, Materials Cloud Archive 2022.105 (2022), doi: 10.24435/materialscloud:r3-df.

Description

We present an inexpensive first-principles approach for describing quantum paraelectricity that combines density functional theory (DFT) treatment of the electronic subsystem with quantum mechanical treatment of the ions through solution of the single-particle Schrödinger equation with the DFT-calculated potential. Using BaTiO3, SrTiO3, and KTaO3 as model systems, we show that the approach can straightforwardly distinguish between ferroelectric, paraelectric, and quantum paraelectric materials, based on simple quantities extracted from standard density functional and density functional perturbation theories. We calculate the influence of isotope substitution and strain on quantum paraelectric behavior and find that, while complete replacement of oxygen-16 by oxygen-18 has a surprisingly small effect, experimentally accessible strains can induce large changes. Finally, we collect the various choices for the phonon mass that have been introduced in the literature. We ide tify those that are most physically meaningful by comparing them with our results that avoid such a choice through the use of mass-weighted coordinates.

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Keywords

quantum paraelectricity ferroelectricity DFT SrTiO3 KTaO3 BaTiO3

Version history:

2022.105 (version v1) [This version] Aug 21, 2022 DOI10.24435/materialscloud:r3-df