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Title: High-throughput computation and evaluation of raman spectra

Abstract

Raman spectroscopy is used ubiquitously in the characterization of condensed materials, spanning from biomaterials, minerals to polymers, as it provides a unique fingerprint of local bonding and environment. In this work, we design and demonstrate a robust, automatic computational workflow for Raman spectra that employs first-principle calculations based on density functional perturbation theory. A set of computational results are compared to Raman spectra obtained from established experimental databases to estimate the accuracy of the calculated properties across chemical systems and structures. Details regarding the computational methodology and technical validation are presented along with the format of our publicly available data record.

Authors:
 [1];  [2]; ORCiD logo [3]
  1. Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  3. Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1560604
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Scientific Data
Additional Journal Information:
Journal Volume: 6; Journal Issue: 1; Journal ID: ISSN 2052-4463
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
47 OTHER INSTRUMENTATION

Citation Formats

Liang, Qiaohao, Dwaraknath, Shyam, and Persson, Kristin A. High-throughput computation and evaluation of raman spectra. United States: N. p., 2019. Web. doi:10.1038/s41597-019-0138-y.
Liang, Qiaohao, Dwaraknath, Shyam, & Persson, Kristin A. High-throughput computation and evaluation of raman spectra. United States. doi:10.1038/s41597-019-0138-y.
Liang, Qiaohao, Dwaraknath, Shyam, and Persson, Kristin A. Fri . "High-throughput computation and evaluation of raman spectra". United States. doi:10.1038/s41597-019-0138-y. https://www.osti.gov/servlets/purl/1560604.
@article{osti_1560604,
title = {High-throughput computation and evaluation of raman spectra},
author = {Liang, Qiaohao and Dwaraknath, Shyam and Persson, Kristin A.},
abstractNote = {Raman spectroscopy is used ubiquitously in the characterization of condensed materials, spanning from biomaterials, minerals to polymers, as it provides a unique fingerprint of local bonding and environment. In this work, we design and demonstrate a robust, automatic computational workflow for Raman spectra that employs first-principle calculations based on density functional perturbation theory. A set of computational results are compared to Raman spectra obtained from established experimental databases to estimate the accuracy of the calculated properties across chemical systems and structures. Details regarding the computational methodology and technical validation are presented along with the format of our publicly available data record.},
doi = {10.1038/s41597-019-0138-y},
journal = {Scientific Data},
issn = {2052-4463},
number = 1,
volume = 6,
place = {United States},
year = {2019},
month = {7}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Figures / Tables:

Fig. 1 Fig. 1: Computational workflow scheme used to calculate the Raman Tensors.

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.