A first-principles scheme to phonons of high temperature phase: No imaginary modes for cubic SrTiO3

Yi Wang, James E. Saal, Zhigang Mei, Pingping Wu, Jianjun Wang, Shunli Shang, Zi Kui Liu, Long Qing Chen

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Abstract

The issue of imaginary phonon modes predicted by first-principles calculations for high-temperature structures of most materials has been a longstanding problem for decades. We propose that the observed high-temperature structures are actually dynamic averages of related low-temperature structures. This theory is used to predict the phonon dispersions of cubic SrTiO 3. The calculated phonon dispersions for the cubic phase, using the force constants calculated from the tetragonal phases, are found to be in remarkably good agreement with existing neutron data, without exhibiting any imaginary phonon modes.

Original languageEnglish (US)
Article number162907
JournalApplied Physics Letters
Volume97
Issue number16
DOIs
StatePublished - Oct 18 2010

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)

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