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 language | English |
|---|---|
| Article number | 144108 |
| Journal | Physical Review B |
| Volume | 98 |
| Issue number | 14 |
| DOIs | |
| Publication status | Published - Oct 12 2018 |
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ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
Cite this
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 journal › Article
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TY - JOUR
T1 - Emphanitic anharmonicity in PbSe at high temperature and anomalous electronic properties in the PbQ(Q= S, Se, Te) system
AU - Yu, Runze
AU - Bozin, Emil S.
AU - Abeykoon, Milinda
AU - Sangiorgio, Boris
AU - Spaldin, Nicola A.
AU - Malliakas, Christos D.
AU - Kanatzidis, Mercouri G
AU - Billinge, Simon J.L.
PY - 2018/10/12
Y1 - 2018/10/12
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevB.98.144108
DO - 10.1103/PhysRevB.98.144108
M3 - Article
AN - SCOPUS:85054865145
VL - 98
JO - Physical Review B
JF - Physical Review B
SN - 2469-9950
IS - 14
M1 - 144108
ER -