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Title: Zone-center phonons in yellow phase CsSnI 3

Abstract

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.

Authors:
 [1];  [2]
  1. California State Univ. (CalState), Long Beach, CA (United States)
  2. Case Western Reserve Univ., Cleveland, OH (United States)
Publication Date:
Research Org.:
Case Western Reserve Univ., Cleveland, OH (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1591888
Alternate Identifier(s):
OSTI ID: 1368432
Grant/Contract Number:  
SC0008933
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 1; Journal Issue: 2; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; phonons; infrared spectra; first-principles calculations

Citation Formats

Huang, Ling-yi, and Lambrecht, Walter R. L. Zone-center phonons in yellow phase CsSnI3. United States: N. p., 2017. Web. doi:10.1103/PhysRevMaterials.1.024601.
Huang, Ling-yi, & Lambrecht, Walter R. L. Zone-center phonons in yellow phase CsSnI3. United States. doi:10.1103/PhysRevMaterials.1.024601.
Huang, Ling-yi, and Lambrecht, Walter R. L. Wed . "Zone-center phonons in yellow phase CsSnI3". United States. doi:10.1103/PhysRevMaterials.1.024601. https://www.osti.gov/servlets/purl/1591888.
@article{osti_1591888,
title = {Zone-center phonons in yellow phase CsSnI3},
author = {Huang, Ling-yi and Lambrecht, Walter R. L.},
abstractNote = {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.},
doi = {10.1103/PhysRevMaterials.1.024601},
journal = {Physical Review Materials},
number = 2,
volume = 1,
place = {United States},
year = {2017},
month = {7}
}

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