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Raman spectra of fine-grained materials from first principles
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SYSNO ASEP 0535217 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Raman spectra of fine-grained materials from first principles Author(s) Popov, M.N. (AT)
Spitaler, J. (AT)
Veerapandiyan, V.K. (AT)
Bousquet, E. (BE)
Hlinka, Jiří (FZU-D) RID, ORCID
Deluca, M. (AT)Number of authors 6 Article number 121 Source Title NPJ Computational. - : Nature Publishing Group
Roč. 6, č. 1 (2020), s. 1-7Number of pages 7 s. Publication form Online - E Language eng - English Country GB - United Kingdom Keywords Raman scattering ; ferroelectrics ; BaTiO3 ; first principles Subject RIV BM - Solid Matter Physics ; Magnetism OECD category Condensed matter physics (including formerly solid state physics, supercond.) R&D Projects EF16_019/0000760 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) Method of publishing Open access Institutional support FZU-D - RVO:68378271 UT WOS 000564136700001 EID SCOPUS 85089424887 DOI 10.1038/s41524-020-00395-3 Annotation In this paper, we introduce a method for computing Raman spectra of polycrystalline materials from first principles. We start from the standard approach based on the (Placzek) rotation invariants, of the Raman tensors and extend it to include the effect of the coupling between the lattice vibrations and the induced electric field, and the electro-optic contribution, relevant for polar materials like ferroelectrics. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2021 Electronic address http://hdl.handle.net/11104/0313299
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