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Title: Anomalous Lattice Dynamics near Ferroelectric Instability in PbTe

Abstract

A recent report of highly unusual ferroelectric fluctuations in PbTe by E.S. Bozin et al. [ Science 330 1660 (2010)] raises fundamental questions about the nature of underlying lattice dynamics. We show by first-principles calculations that the reported results can be attributed to abnormally large-amplitude thermal vibrations that stem from a delicate competition of dual ionicity and covalency, which puts PbTe near ferroelectric instability. It produces anomalous properties such as partially localized low-frequency phonon modes, a soft transverse optical phonon mode, and a positive temperature coefficient for the band gap. These results account for experimental findings and resolve the underlying atomistic mechanisms, which have broad implications for materials near dynamic instabilities.

Authors:
 [1];  [1];  [2];  [1];  [3]
  1. University of Nevada, Las Vegas
  2. ORNL
  3. General Motors Corporation-R&D
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Center for Nanophase Materials Sciences; Center for Computational Sciences
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1050282
DOE Contract Number:  
DE-AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 107; Journal Issue: 17; Journal ID: ISSN 0031-9007
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; COVALENCE; FLUCTUATIONS; INSTABILITY; PHONONS; TEMPERATURE COEFFICIENT

Citation Formats

Zhang, Yi, Ke, Xuezhi, Kent, Paul R, Chen, Changfeng, and Yang, Jihui. Anomalous Lattice Dynamics near Ferroelectric Instability in PbTe. United States: N. p., 2011. Web. doi:10.1103/PhysRevLett.107.175503.
Zhang, Yi, Ke, Xuezhi, Kent, Paul R, Chen, Changfeng, & Yang, Jihui. Anomalous Lattice Dynamics near Ferroelectric Instability in PbTe. United States. doi:10.1103/PhysRevLett.107.175503.
Zhang, Yi, Ke, Xuezhi, Kent, Paul R, Chen, Changfeng, and Yang, Jihui. Sat . "Anomalous Lattice Dynamics near Ferroelectric Instability in PbTe". United States. doi:10.1103/PhysRevLett.107.175503.
@article{osti_1050282,
title = {Anomalous Lattice Dynamics near Ferroelectric Instability in PbTe},
author = {Zhang, Yi and Ke, Xuezhi and Kent, Paul R and Chen, Changfeng and Yang, Jihui},
abstractNote = {A recent report of highly unusual ferroelectric fluctuations in PbTe by E.S. Bozin et al. [ Science 330 1660 (2010)] raises fundamental questions about the nature of underlying lattice dynamics. We show by first-principles calculations that the reported results can be attributed to abnormally large-amplitude thermal vibrations that stem from a delicate competition of dual ionicity and covalency, which puts PbTe near ferroelectric instability. It produces anomalous properties such as partially localized low-frequency phonon modes, a soft transverse optical phonon mode, and a positive temperature coefficient for the band gap. These results account for experimental findings and resolve the underlying atomistic mechanisms, which have broad implications for materials near dynamic instabilities.},
doi = {10.1103/PhysRevLett.107.175503},
journal = {Physical Review Letters},
issn = {0031-9007},
number = 17,
volume = 107,
place = {United States},
year = {2011},
month = {1}
}

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