ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


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

A. Grünebohm, C. Ederer, P. Entel.

Physical Review B - Condensed Matter and Materials Physics, American Physical Society, 88, 136102, (2013)

In their comment, Refson criticize the use of the "frozen-core" approximation for the Ti 3s and 3p semicore states in our brief report 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 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 is very interesting and instructive in its own right it has no consequences regarding the validity of our work.

DOI: 10.1103/PhysRevB.88.136102
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