Quantum paraelectric phase of SrTiO3 from first principles

Shin, D.; Latini, S.; Schäfer, C.; Sato, S.; de Giovannini, U.; Hübener, H.; Rubio, A.

doi:10.1103/PhysRevB.104.L060103

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Quantum paraelectric phase of SrTiO₃ from first principles

MPS-Authors

/persons/resource/persons252093

Shin, D.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free Electron Laser Science;

/persons/resource/persons226549

Latini, S.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free Electron Laser Science;

/persons/resource/persons180973

Schäfer, C.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free Electron Laser Science;

/persons/resource/persons222317

Sato, S.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free Electron Laser Science;
Center for Computational Sciences, University of Tsukuba;

/persons/resource/persons221949

de Giovannini, U.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free Electron Laser Science;
Nano-Bio Spectroscopy Group, Departamento de Fisica de Materiales, Universidad del País Vasco UPV/EHU;

/persons/resource/persons221951

Hübener, H.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free Electron Laser Science;

/persons/resource/persons22028

Rubio, A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free Electron Laser Science;
Nano-Bio Spectroscopy Group, Departamento de Fisica de Materiales, Universidad del País Vasco UPV/EHU;
Center for Computational Quantum Physics (CCQ), The Flatiron Institute;

External Resource

https://dx.doi.org/10.1103/PhysRevB.104.L060103
(Publisher version)

https://arxiv.org/abs/2101.02291
(Preprint)

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PhysRevB.104.L060103.pdf
(Publisher version), 843KB

Supplementary Material (public)

QPE_SM.pdf
(Supplementary material), 708KB

Citation

Shin, D., Latini, S., Schäfer, C., Sato, S., de Giovannini, U., Hübener, H., et al. (2021). Quantum paraelectric phase of SrTiO₃ from first principles. Physical Review B, 104(6): L060103. doi:10.1103/PhysRevB.104.L060103.

Cite as: https://hdl.handle.net/21.11116/0000-0009-03D2-6

Abstract

We demonstrate how the quantum paraelectric ground state of SrTiO₃ can be accessed via a microscopic ab initio approach based on density functional theory. At low temperature the quantum fluctuations are strong enough to stabilize the paraelectric phase even though a classical description would predict a ferroelectric phase. We find that accounting for quantum fluctuations of the lattice and for the strong coupling between the ferroelectric soft mode and lattice elongation is necessary to achieve quantitative agreement with experimental frequency of the ferroelectric soft mode. The temperature dependent properties in SrTiO₃ are also well captured by the present microscopic framework.