Emphanitic anharmonicity in PbSe at high temperature and anomalous electronic properties in the PbQ(Q= S, Se, Te) system

Runze Yu, Emil S. Bozin, Milinda Abeykoon, Boris Sangiorgio, Nicola A. Spaldin, Christos D. Malliakas, Mercouri G. Kanatzidis, Simon J.L. Billinge

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

The temperature dependence of the local structure of PbSe has been investigated using pair distribution function (PDF) analysis of x-ray and neutron powder diffraction data and density functional theory (DFT) calculations. Observation of non-Gaussian PDF peaks at high temperature indicates the presence of significant anharmonicity, which can be modeled as Pb off-centering along [100] directions that grows on warming similar to the behavior seen in PbTe and PbS and sometimes called emphanisis. Interestingly, the emphanitic response is smaller in PbSe than in both PbS and PbTe indicating a nonmonotonic response with chalcogen atomic number in the PbQ (Q = S, Se, Te) series. The DFT calculations indicate a correlation between band gap and the amplitude of [100] dipolar distortion, suggesting that emphanisis may be behind the anomalous composition and temperature dependencies of the band gaps in this series.

Original languageEnglish
Article number144108
JournalPhysical Review B
Volume98
Issue number14
DOIs
Publication statusPublished - Oct 12 2018

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Fingerprint Dive into the research topics of 'Emphanitic anharmonicity in PbSe at high temperature and anomalous electronic properties in the PbQ(Q= S, Se, Te) system'. Together they form a unique fingerprint.

  • Cite this

    Yu, R., Bozin, E. S., Abeykoon, M., Sangiorgio, B., Spaldin, N. A., Malliakas, C. D., Kanatzidis, M. G., & Billinge, S. J. L. (2018). Emphanitic anharmonicity in PbSe at high temperature and anomalous electronic properties in the PbQ(Q= S, Se, Te) system. Physical Review B, 98(14), [144108]. https://doi.org/10.1103/PhysRevB.98.144108