Thermomechanical Stabilization of Electron Small Polarons in SrTiO₃ Assessed by the Quasiharmonic Approximation

We predict a predominance diagram for electron defects in the temperature-hydrostatic stress space for SrTiO₃ by combining density functional theory and the quasiharmonic approximation. We discovered two regimes where small polarons dominate: under tensile stress at lower temperature due to a larger...

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Bibliographic Details
Main Authors: Youssef, Mostafa Youssef Mahmoud, Yildiz, Bilge, Van Vliet, Krystyn J
Other Authors: Massachusetts Institute of Technology. Department of Biological Engineering
Format: Article
Language:English
Published: American Physical Society 2017
Online Access:http://hdl.handle.net/1721.1/109164
https://orcid.org/0000-0001-8966-4169
https://orcid.org/0000-0002-2688-5666
https://orcid.org/0000-0001-5735-0560