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

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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

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Electronic properties
distribution functions
density functional theory
Distribution functions
Density functional theory
Energy gap
Chalcogens
electronics
Neutron powder diffraction
neutrons
Temperature
temperature dependence
heating
diffraction
X rays
x rays
Chemical analysis
temperature
lead selenide
Direction compound

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Yu, R., Bozin, E. S., Abeykoon, M., Sangiorgio, B., Spaldin, N. A., Malliakas, C. D., ... 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

Emphanitic anharmonicity in PbSe at high temperature and anomalous electronic properties in the PbQ(Q= S, Se, Te) system. / Yu, Runze; Bozin, Emil S.; Abeykoon, Milinda; Sangiorgio, Boris; Spaldin, Nicola A.; Malliakas, Christos D.; Kanatzidis, Mercouri G; Billinge, Simon J.L.

In: Physical Review B, Vol. 98, No. 14, 144108, 12.10.2018.

Research output: Contribution to journalArticle

Yu, Runze ; Bozin, Emil S. ; Abeykoon, Milinda ; Sangiorgio, Boris ; Spaldin, Nicola A. ; Malliakas, Christos D. ; Kanatzidis, Mercouri G ; Billinge, Simon J.L. / Emphanitic anharmonicity in PbSe at high temperature and anomalous electronic properties in the PbQ(Q= S, Se, Te) system. In: Physical Review B. 2018 ; Vol. 98, No. 14.
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