Ferroelectric, quantum paraelectric or paraelectric? Calculating the evolution from BaTiO${}_3$ to SrTiO${}_3$ to KTaO${}_3$ using a single-particle quantum-mechanical description of the ions

Abstract

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 BaTiO${}_3$, SrTiO${}_3$ and KTaO${}_3$ 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 the 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 identify those that are most physically meaningful by comparing with our results that avoid such a choice through the use of mass-weighted coordinates.

References in corpus (4)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Two-dimensional superconductivity at the surfaces of KTaO3 gated with ionic liquid
• Order-Disorder Ferroelectric Transition of Strained SrTiO3

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• Quantum fluctuation of ferroelectric order in polar metals
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• Percolative Pathway to Stripe Order in KTaO3-Based Superconductivity
• Collective Buckling in Metal-Organic Framework Materials