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Phonon anharmonicity and negative thermal expansion in SnSe

Publication ,  Journal Article
Bansal, D; Hong, J; Li, CW; May, AF; Porter, W; Hu, MY; Abernathy, DL; Delaire, O
Published in: Physical Review B
August 9, 2016

The anharmonic phonon properties of SnSe in the Pnma phase were investigated with a combination of experiments and first-principles simulations. Using inelastic neutron scattering (INS) and nuclear resonant inelastic X-ray scattering (NRIXS), we have measured the phonon dispersions and density of states (DOS) and their temperature dependence, which revealed a strong, inhomogeneous shift and broadening of the spectrum on warming. First-principles simulations were performed to rationalize these measurements, and to explain the previously reported anisotropic thermal expansion, in particular the negative thermal expansion within the Sn-Se bilayers. Including the anisotropic strain dependence of the phonon free energy, in addition to the electronic ground state energy, is essential to reproduce the negative thermal expansion. From the phonon DOS obtained with INS and additional calorimetry measurements, we quantify the harmonic, dilational, and anharmonic components of the phonon entropy, heat capacity, and free energy. The origin of the anharmonic phonon thermodynamics is linked to the electronic structure.

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Published In

Physical Review B

DOI

EISSN

2469-9969

ISSN

2469-9950

Publication Date

August 9, 2016

Volume

94

Issue

5

Related Subject Headings

  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
 

Citation

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Bansal, D., Hong, J., Li, C. W., May, A. F., Porter, W., Hu, M. Y., … Delaire, O. (2016). Phonon anharmonicity and negative thermal expansion in SnSe. Physical Review B, 94(5). https://doi.org/10.1103/PhysRevB.94.054307
Bansal, D., J. Hong, C. W. Li, A. F. May, W. Porter, M. Y. Hu, D. L. Abernathy, and O. Delaire. “Phonon anharmonicity and negative thermal expansion in SnSe.” Physical Review B 94, no. 5 (August 9, 2016). https://doi.org/10.1103/PhysRevB.94.054307.
Bansal D, Hong J, Li CW, May AF, Porter W, Hu MY, et al. Phonon anharmonicity and negative thermal expansion in SnSe. Physical Review B. 2016 Aug 9;94(5).
Bansal, D., et al. “Phonon anharmonicity and negative thermal expansion in SnSe.” Physical Review B, vol. 94, no. 5, Aug. 2016. Scopus, doi:10.1103/PhysRevB.94.054307.
Bansal D, Hong J, Li CW, May AF, Porter W, Hu MY, Abernathy DL, Delaire O. Phonon anharmonicity and negative thermal expansion in SnSe. Physical Review B. 2016 Aug 9;94(5).

Published In

Physical Review B

DOI

EISSN

2469-9969

ISSN

2469-9950

Publication Date

August 9, 2016

Volume

94

Issue

5

Related Subject Headings

  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences