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Reply to “Comment on ‘First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2’ ”

A. Grünebohm1,*, C. Ederer2, and P. Entel1

  • 1Faculty of Physics, Universität Duisburg-Essen, Lotharstrasse 1, 47048 Duisburg, Germany
  • 2Materials Theory, ETH Zürich, Wolfgang-Pauli-Strasse 27, 8093 Zürich, Switzerland

  • *anna@thp.uni-due.de
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Phys. Rev. B 88, 136102 – Published 8 October, 2013

DOI: https://doi.org/10.1103/PhysRevB.88.136102

Abstract

In their Comment, Refson et al. criticize the use of the “frozen-core” approximation for the Ti 3s and 3p semicore states in our Brief Report [Phys. Rev. B 84, 132105 (2011)], and they dispute whether the methods employed by us are capable of supporting our conclusions. In this Reply we summarize the main features of our work and we show that indeed none of the conclusions of our Brief Report are affected by the frozen-core treatment of the Ti semicore states. The criticism of Refson et al. seems to be based mostly on a misinterpretation what the main goal of our study is and what the main conclusions of our work are. While the detailed comparison between different pseudopotentials containing different numbers of valence electrons presented in the comment by Refson et al. is very interesting and instructive in its own right, it has no consequences regarding the validity of our work.

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Comments & Replies

Comment on “First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2”

Keith Refson, Barbara Montanari, Pavlin D. Mitev, Kersti Hermansson, and Nicholas M. Harrison
Phys. Rev. B 88, 136101 (2013)

Article Text

Original Article

First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2

A. Grünebohm, C. Ederer, and P. Entel
Phys. Rev. B 84, 132105 (2011)

References (12)

  1. A. Grünebohm, C. Ederer, and P. Entel, Phys. Rev. B 84, 132105 (2011).
  2. C. Lee, P. Ghosez, and X. Gonze, Phys. Rev. B 50, 13379 (1994).
  3. B. Montanari and N. M. Harrison, J. Phys.: Condens. Matter 16, 273 (2004).
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  5. K. Refson, B. Montanari, P. D. Mitev, K. Hermansson, and N. M. Harrison, Phys. Rev. B 88, 136101 (2013).
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  7. We believe that it is also important to distinguish between an error and an approximation (which might or might not be well justified in a certain context). We make a set of well-defined approximations, which can of course be criticized, but our calculations do not contain any errors. In that respect, calling the frozen-core approximation for the Ti 3s and 3p states an “error in the pseudopotentials,” as Refson et al. do, seems rather misleading to us.
  8. A. Grünebohm, M. Siewert, C. Ederer, and P. Entel, Ferroelectrics 429, 31 (2012).
  9. E. Shojaee and M. R. Mohammadizadeh, J. Phys.: Condens. Matter 22, 015401 (2010).
  10. A. Grünebohm, P. Entel, and C. Ederer, Phys. Rev. B 87, 054110 (2013).
  11. A. Grünebohm, P. Entel, and H. C. Herper [Phys. Rev. B (to be published)], arXiv:1304.0570.
  12. J. Zhu, X. W. Wang, and S. G. Louie, Phys. Rev. B 45, 8887 (1992).

Outline

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Phys. Rev. B 88, 136102– Published 8 October, 2013
  • Received 2 July 2013

©2013 American Physical Society

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