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Anomalous Lattice Dynamics near the Ferroelectric Instability in PbTe.
MedLine Citation:
PMID:  22107535     Owner:  NLM     Status:  In-Data-Review    
A recent report of highly unusual ferroelectric fluctuations in PbTe by E. S. Božin 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.
Yi Zhang; Xuezhi Ke; Paul R C Kent; Jihui Yang; Changfeng Chen
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Publication Detail:
Type:  Journal Article     Date:  2011-10-17
Journal Detail:
Title:  Physical review letters     Volume:  107     ISSN:  1079-7114     ISO Abbreviation:  Phys. Rev. Lett.     Publication Date:  2011 Oct 
Date Detail:
Created Date:  2011-11-23     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0401141     Medline TA:  Phys Rev Lett     Country:  United States    
Other Details:
Languages:  eng     Pagination:  175503     Citation Subset:  IM    
Department of Physics and HiPSEC, University of Nevada, Las Vegas, Nevada 89154, USA.
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