First-principles calculations of phonons and Raman spectra in monoclinic
Abstract
Density functional perturbation theory is used here to calculate the phonons at the zone center for monoclinic CsSnCl3. Furthermore, we report the calculated normal mode frequencies classified according to irreducible representations for both infrared-active and Raman-active modes. We also report the dielectric constants and Born-effective charges and investigate the anisotropy of the nonanalyticities near the zone center. The first-principles calculated Raman-active phonon frequencies and simulated Raman spectra are compared with experimental results from literature. We find that aside from the first-order allowed Raman modes of Ag and Bg symmetries, forbidden LO Raman modes appear prominently in the measured spectra. Several of these modes are close to or coincide with allowed modes and alter their intensity, while others appear as separate otherwise unexplained peaks. With this interpretation, good agreement is obtained with experimental mode frequencies to within a few cm-1.
- Publication Date:
- Research Org.:
- Case Western Reserve Univ., Cleveland, OH (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1593453
- Alternate Identifier(s):
- OSTI ID: 1179977
- Grant/Contract Number:
- SC0008933; ER-46874-SC0008933
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Volume: 91; Journal Issue: 7; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Huang, Ling-yi, and Lambrecht, Walter R. L. First-principles calculations of phonons and Raman spectra in monoclinic CsSnCl3. United States: N. p., 2015.
Web. doi:10.1103/PhysRevB.91.075206.
Huang, Ling-yi, & Lambrecht, Walter R. L. First-principles calculations of phonons and Raman spectra in monoclinic CsSnCl3. United States. https://doi.org/10.1103/PhysRevB.91.075206
Huang, Ling-yi, and Lambrecht, Walter R. L. Fri .
"First-principles calculations of phonons and Raman spectra in monoclinic CsSnCl3". United States. https://doi.org/10.1103/PhysRevB.91.075206. https://www.osti.gov/servlets/purl/1593453.
@article{osti_1593453,
title = {First-principles calculations of phonons and Raman spectra in monoclinic CsSnCl3},
author = {Huang, Ling-yi and Lambrecht, Walter R. L.},
abstractNote = {Density functional perturbation theory is used here to calculate the phonons at the zone center for monoclinic CsSnCl3. Furthermore, we report the calculated normal mode frequencies classified according to irreducible representations for both infrared-active and Raman-active modes. We also report the dielectric constants and Born-effective charges and investigate the anisotropy of the nonanalyticities near the zone center. The first-principles calculated Raman-active phonon frequencies and simulated Raman spectra are compared with experimental results from literature. We find that aside from the first-order allowed Raman modes of Ag and Bg symmetries, forbidden LO Raman modes appear prominently in the measured spectra. Several of these modes are close to or coincide with allowed modes and alter their intensity, while others appear as separate otherwise unexplained peaks. With this interpretation, good agreement is obtained with experimental mode frequencies to within a few cm-1.},
doi = {10.1103/PhysRevB.91.075206},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 7,
volume = 91,
place = {United States},
year = {Fri Feb 20 00:00:00 EST 2015},
month = {Fri Feb 20 00:00:00 EST 2015}
}
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Works referencing / citing this record:
Phonon order and reststrahlen bands of polar vibrations in crystals with monoclinic symmetry
journal, January 2019
- Schubert, Mathias; Mock, Alyssa; Korlacki, Rafał
- Physical Review B, Vol. 99, Issue 4
Phonon order and reststrahlen bands of polar vibrations in crystals with monoclinic symmetry
text, January 2018
- Schubert, M.; Korlacki, A. Mock. R.; Darakchieva, V.
- arXiv