Zone-center phonons in yellow phase CsSnI3

Huang, Ling-yi; Lambrecht, Walter R.  L.

doi:10.1103/PhysRevMaterials.1.024601

Title: Zone-center phonons in yellow phase ${CsSnI}_{3}$

Journal Article · Wed Jul 05 00:00:00 EDT 2017 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.1.024601· OSTI ID:1591888

Huang, Ling-yi ^[1]; Lambrecht, Walter R. L. ^[2]

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.

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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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Cited by: 3 works

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Title: Zone-center phonons in yellow phase ${CsSnI}_{3}$