Raman spectra of fine-grained materials from first principles

0535217 - FZÚ 2021 RIV GB eng J - Journal Article
Popov, M.N. - Spitaler, J. - Veerapandiyan, V.K. - Bousquet, E. - Hlinka, Jiří - Deluca, M.
Raman spectra of fine-grained materials from first principles.
NPJ Computational. Roč. 6, č. 1 (2020), s. 1-7, č. článku 121. E-ISSN 2057-3960
R&D Projects: GA MŠMT(CZ) EF16_019/0000760
Grant - others:OP VVV - SOLID21(XE) CZ.02.1.01/0.0/0.0/16_019/0000760
Institutional support: RVO:68378271
Keywords : Raman scattering * ferroelectrics * BaTiO₃ * first principles
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 12.241, year: 2020
Method of publishing: Open access

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.
Permanent Link: http://hdl.handle.net/11104/0313299