Zone-center phonons in yellow phase
- California State Univ. (CalState), Long Beach, CA (United States)
- Case Western Reserve Univ., Cleveland, OH (United States)
Here, the zone-center phonons are calculated for yellow phase CsSnI3 using density functional perturbation theory in a plane-wave pseudopotential method. The infrared absorption and reflection spectra are simulated and show that the absorption has a strong contribution from the LO as well as TO modes. The polarization-dependent Raman spectra for various configurations are simulated. The results for the Raman and the infrared reflectionspectra are found to be in good agreement with the available experimental data when averaging over directions.The Born effective charges and high- and low-frequency dielectric tensors are calculated. The ratio of the static to the high-frequency dielectric constants is high in the y direction.
- Research Organization:
- Case Western Reserve Univ., Cleveland, OH (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Grant/Contract Number:
- SC0008933
- OSTI ID:
- 1591888
- Alternate ID(s):
- OSTI ID: 1368432
- Journal Information:
- Physical Review Materials, Vol. 1, Issue 2; ISSN 2475-9953
- Publisher:
- American Physical Society (APS)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
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