Raman spectra of fine-grained materials from first principles

0535217 - FZÚ 2021 RIV GB eng J - Článek v odborném periodiku
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
Grant CEP: GA MŠMT(CZ) EF16_019/0000760
Grant ostatní: OP VVV - SOLID21(XE) CZ.02.1.01/0.0/0.0/16_019/0000760
Institucionální podpora: RVO:68378271
Klíčová slova: Raman scattering * ferroelectrics * BaTiO₃ * first principles
Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)
Impakt faktor: 12.241, rok: 2020
Způsob publikování: 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.
Trvalý link: http://hdl.handle.net/11104/0313299