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 ${CsSnI}_{3}$

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:

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)

Publication Date:: Wed Jul 05 00:00:00 EDT 2017

Research Org.:: Case Western Reserve Univ., Cleveland, OH (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

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.

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                    Huang, Ling-yi, & Lambrecht, Walter R.  L. Zone-center phonons in yellow phase CsSnI3.  United States.  https://doi.org/10.1103/PhysRevMaterials.1.024601

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                    Huang, Ling-yi, and Lambrecht, Walter R.  L. Wed .  
"Zone-center phonons in yellow phase CsSnI3".  United States.  https://doi.org/10.1103/PhysRevMaterials.1.024601.  https://www.osti.gov/servlets/purl/1591888.

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@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         = {Wed Jul 05 00:00:00 EDT 2017},

  month        = {Wed Jul 05 00:00:00 EDT 2017}

}

Copy to clipboard

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Works referenced in this record:

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Title: Zone-center phonons in yellow phase CsSnI 3

Abstract

Citation Formats

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

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