- Physical Review Journals
All JournalsPhysics Magazine

Physical Review B

Reuse & Permissions

It is not necessary to obtain permission to reuse this article or its components as it is available under the terms of the Creative Commons Attribution 4.0 International license. This license permits unrestricted use, distribution, and reproduction in any medium, provided attribution to the author(s) and the published article's title, journal citation, and DOI are maintained. Please note that some figures may have been included with permission from other third parties. It is your responsibility to obtain the proper permission from the rights holder directly for these figures.

Export citation

Export citation

Choose format for download:

Download Citation
  • Letter
  • Open Access

Quantum paraelectric phase of SrTiO3 from first principles

Dongbin Shin1,*, Simone Latini1, Christian Schäfer1, Shunsuke A. Sato2,1, Umberto De Giovannini1,3, Hannes Hübener1, and Angel Rubio1,3,4,†

  • 1Max Planck Institute for the Structure and Dynamics of Matter and Center for Free Electron Laser Science, 22761 Hamburg, Germany
  • 2Center for Computational Sciences, University of Tsukuba, Tsukuba 305-8577, Japan
  • 3Nano-Bio Spectroscopy Group, Departamento de Fisica de Materiales, Universidad del País Vasco UPV/EHU, 20018 San Sebastián, Spain
  • 4Center for Computational Quantum Physics (CCQ), The Flatiron Institute, 162 Fifth Avenue, New York, New York 10010, USA

  • *dongbin.shin@mpsd.mpg.de
  • †angel.rubio@mpsd.mpg.de
PDF

Phys. Rev. B 104, L060103 – Published 10 August, 2021

DOI: https://doi.org/10.1103/PhysRevB.104.L060103

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.

View figure in article

Physics Subject Headings (PhySH)

Article Text

Supplemental Material

References (63)

  1. J. F. Schooley, W. R. Hosler, and M. L. Cohen, Phys. Rev. Lett. 12, 474 (1964).
  2. C. S. Koonce, M. L. Cohen, J. F. Schooley, W. R. Hosler, and E. R. Pfeiffer, Phys. Rev. 163, 380 (1967).
  3. K. A. Müller and H. Burkard, Phys. Rev. B 19, 3593 (1979).
  4. J. H. Haeni, P. Irvin, W. Chang, R. Uecker, P. Reiche, Y. L. Li, S. Choudhury, W. Tian, M. E. Hawley, B. Craigo, A. K. Tagantsev, X. Q. Pan, S. K. Streiffer, L. Q. Chen, S. W. Kirchoefer, J. Levy, and D. G. Schlom, Nature (London) 430, 758 (2004).
  5. M. Itoh, R. Wang, Y. Inaguma, T. Yamaguchi, Y.-J. Shan, and T. Nakamura, Phys. Rev. Lett. 82, 3540 (1999).
  6. X. Li, T. Qiu, J. Zhang, E. Baldini, J. Lu, A. M. Rappe, and K. A. Nelson, Science 364, 1079 (2019).
  7. T. F. Nova, A. S. Disa, M. Fechner, and A. Cavalleri, Science 364, 1075 (2019).
  8. Y. L. Li, S. Choudhury, J. H. Haeni, M. D. Biegalski, A. Vasudevarao, A. Sharan, H. Z. Ma, J. Levy, V. Gopalan, S. Trolier-McKinstry, D. G. Schlom, Q. X. Jia, and L. Q. Chen, Phys. Rev. B 73, 184112 (2006).
  9. J. Appel, Phys. Rev. Lett 17, 1045 (1966).
  10. S. E. Rowley, L. J. Spalek, R. P. Smith, M. P. Dean, M. Itoh, J. F. Scott, G. G. Lonzarich, and S. S. Saxena, Nat. Phys. 10, 367 (2014).
  11. J. M. Edge, Y. Kedem, U. Aschauer, N. A. Spaldin, and A. V. Balatsky, Phys. Rev. Lett. 115, 247002 (2015).
  12. C. W. Rischau, X. Lin, C. P. Grams, D. Finck, S. Harms, J. Engelmayer, T. Lorenz, Y. Gallais, B. Fauqué, J. Hemberger, and K. Behnia, Nat. Phys. 13, 643 (2017).
  13. A. Narayan, A. Cano, A. V. Balatsky, and N. A. Spaldin, Nat. Mater. 18, 223 (2019).
  14. Y. M. Itahashi, T. Ideue, Y. Saito, S. Shimizu, T. Ouchi, T. Nojima, and Y. Iwasa, Sci. Adv. 6, eaay9120 (2020).
  15. G. Shirane, K. Suzuki, and A. Takeda, J. Phys. Soc. Jpn. 7, 12 (1952).
  16. G. A. Samara, Ferroelectrics 2, 277 (1971).
  17. W. Zhong and D. Vanderbilt, Phys. Rev. Lett. 74, 2587 (1995).
  18. L. Bellaiche, A. García, and D. Vanderbilt, Phys. Rev. Lett. 84, 5427 (2000).
  19. R. Guo, L. E. Cross, S. E. Park, B. Noheda, D. E. Cox, and G. Shirane, Phys. Rev. Lett. 84, 5423 (2000).
  20. S. Miyasaka, Y. Okimoto, M. Iwama, and Y. Tokura, Phys. Rev. B 68, 100406(R) (2003).
  21. C. J. Fennie and K. M. Rabe, Phys. Rev. Lett. 97, 267602 (2006).
  22. J. H. Lee and K. M. Rabe, Phys. Rev. Lett. 104, 207204 (2010).
  23. A. Cano and A. P. Levanyuk, Phys. Rev. B 70, 064104 (2004).
  24. D. Rytz, U. T. Höchli, and H. Bilz, Phys. Rev. B 22, 359 (1980).
  25. A. R. Akbarzadeh, L. Bellaiche, K. Leung, J. Íñiguez, and D. Vanderbilt, Phys. Rev. B 70, 054103 (2004).
  26. X. Zhang, Q. J. Ye, H. Xiang, and X. Z. Li, Phys. Rev. B 101, 104102 (2020).
  27. R. A. Cowley, Phys. Rev. 134, A981 (1964).
  28. S. A. Prosandeev, W. Kleemann, B. Westwański, and J. Dec, Phys. Rev. B 60, 14489 (1999).
  29. M. I. Marqués, C. Aragó, and J. A. Gonzalo, Phys. Rev. B 72, 092103 (2005).
  30. H. Fujishita, S. Kitazawa, M. Saito, R. Ishisaka, H. Okamoto, and T. Yamaguchi, J. Phys. Soc. Jpn. 85, 074703 (2016).
  31. E. Farhi, A. Tagantsev, R. Currat, B. Hehlen, E. Courtens, and L. Boatner, Eur. Phys. J. B 15, 615 (2000).
  32. W. Zhong and D. Vanderbilt, Phys. Rev. B 53, 5047 (1996).
  33. R. Martoñák and E. Tosatti, Phys. Rev. B 54, 15714 (1996).
  34. T. K. Song, J. Kim, S. I. Kwun, C. J. Kim, and J. J. Kim, Phys. B (Amsterdam, Neth.) 219-220, 538 (1996).
  35. X. He, D. Bansal, B. Winn, S. Chi, L. Boatner, and O. Delaire, Phys. Rev. Lett. 124, 145901 (2020).
  36. X. Gonze and C. Lee, Phys. Rev. B 55, 10355 (1997).
  37. U. Aschauer and N. A. Spaldin, J. Phys.: Condens. Matter 26, 122203 (2014).
  38. J. J. Zhou, O. Hellman, and M. Bernardi, Phys. Rev. Lett. 121, 226603 (2018).
  39. R. Wahl, D. Vogtenhuber, and G. Kresse, Phys. Rev. B 78, 104116 (2008).
  40. D. Marx and M. Parrinello, J. Chem. Phys. 104, 4077 (1996).
  41. D. Marx, M. E. Tuckerman, and G. J. Martyna, Comput. Phys. Commun. 118, 166 (1999).
  42. P. Giannozzi et al., J. Condens. Matter Phys. 29, 465901 (2017).
  43. L. Cao, E. Sozontov, and J. Zecenhagen, Phys. Status Solidi Appl. Res. 181, 387 (2000).
  44. A. Heidemann and H. Wettengel, Z. Phys. 258, 429 (1973).
  45. H. Unoki and T. Sakudo, J. Phys. Soc. Jpn. 23, 546 (1967).
  46. R. Loetzsch, A. Lübcke, I. Uschmann, E. Förster, V. Groe, M. Thuerk, T. Koettig, F. Schmidl, and P. Seidel, Appl. Phys. Lett. 96, 071901 (2010).
  47. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
  48. G. I. Csonka, J. P. Perdew, A. Ruzsinszky, P. H. T. Philipsen, S. Lebègue, J. Paier, O. A. Vydrov, and J. G. Ángyán, Phys. Rev. B 79, 155107 (2009).
  49. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
  50. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003).
  51. A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. 125, 224106 (2006).
  52. F. El-Mellouhi, E. N. Brothers, M. J. Lucero, and G. E. Scuseria, Phys. Rev. B 84, 115122 (2011).
  53. A. Antons, J. B. Neaton, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B 71, 024102 (2005).
  54. G. Shirane and Y. Yamada, Phys. Rev. 177, 858 (1969).
  55. A. Yamanaka, M. Kataoka, Y. Inaba, K. Inoue, B. Hehlen, and E. Courtens, Europhys. Lett. 50, 688 (2000).
  56. H. Vogt, Phys. Rev. B 51, 8046 (1995).
  57. See Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevB.104.L060103 for definition of eigenvector and effective mass of FES mode, implementation of Schrödinger equation in numerical grid ACBN0, fitting coefficients of 2D potential, effect of lattice mass, strain and thermal lattice, and classical description of FES.
  58. D. T. Colbert and W. H. Miller, J. Chem. Phys. 96, 1982 (1992).
  59. R. M. Wentzcovitch, Phys. Rev. B 44, 2358 (1991).
  60. R. Lyddane, R. G. Sachs, and E. Teller, Phys. Rev. 59, 673 (1941).
  61. J. M. Worlock and P. A. Fleury, Phys. Rev. Lett. 19, 1176 (1967).
  62. Y. Ashida, A. İmamoğlu, J. Faist, D. Jaksch, A. Cavalleri, and E. Demler, Phys. Rev. X 10, 041027 (2020).
  63. H. Hübener, U. D. Giovannini, C. Schäfer, J. Berger, M. Ruggenthaler, J. Faist, and A. Rubio, Nat. Mater. 20, 438 (2021).

Outline

Information

Phys. Rev. B 104, L060103– Published 10 August, 2021
  • Received 7 January 2021
  • Accepted 27 July 2021
Crossmark - Check for updates button
Creative Commons Logo

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.

Published by the American Physical Society

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation