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  Quantum paraelectric phase of SrTiO3 from first principles

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.

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PhysRevB.104.L060103.pdf (Publisher version), 843KB
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PhysRevB.104.L060103.pdf
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI. Open access publication funded by the Max Planck Society.
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QPE_SM.pdf (Supplementary material), 708KB
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Supplemental Material: In the supplementary material, additional informations are included such as definition of eigenvector and effective mass, fitting coefficients for 2d potential energy surface, computational details and effect of thermal lattice.
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https://arxiv.org/abs/2101.02291 (Preprint)
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 Creators:
Shin, D.1, 2, Author              
Latini, S.1, 2, Author              
Schäfer, C.1, 2, Author              
Sato, S.1, 2, 3, Author              
de Giovannini, U.1, 2, 4, Author              
Hübener, H.1, 2, Author              
Rubio, A.1, 2, 4, 5, Author              
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Center for Free Electron Laser Science, ou_persistent22              
3Center for Computational Sciences, University of Tsukuba, ou_persistent22              
4Nano-Bio Spectroscopy Group, Departamento de Fisica de Materiales, Universidad del País Vasco UPV/EHU, ou_persistent22              
5Center for Computational Quantum Physics (CCQ), The Flatiron Institute, ou_persistent22              

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 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.

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Language(s): eng - English
 Dates: 2021-01-072021-07-272021-08-102021-08-01
 Publication Status: Published in print
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevB.104.L060103
arXiv: 2101.02291
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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 104 (6) Sequence Number: L060103 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008