Authors
Dipanshu Bansal, Jiawang Hong, Chen W Li, Andrew F May, Wallace Porter, Michael Y Hu, Douglas L Abernathy, Olivier Delaire
Publication date
2016/8/1
Journal
Physical Review B
Volume
94
Issue
5
Pages
054307
Publisher
American Physical Society
Description
The anharmonic phonon properties of SnSe in the 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 …
Total citations
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Scholar articles
D Bansal, J Hong, CW Li, AF May, W Porter, MY Hu… - Physical Review B, 2016