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Raman spectra of fine-grained materials from first principles

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F20%3A00535217" target="_blank" >RIV/68378271:_____/20:00535217 - isvavai.cz</a>

  • Result on the web

    <a href="http://hdl.handle.net/11104/0313299" target="_blank" >http://hdl.handle.net/11104/0313299</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1038/s41524-020-00395-3" target="_blank" >10.1038/s41524-020-00395-3</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Raman spectra of fine-grained materials from first principles

  • Original language description

    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.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Result continuities

  • Project

    <a href="/en/project/EF16_019%2F0000760" target="_blank" >EF16_019/0000760: Solid State Physics for 21st century</a><br>

  • Continuities

    I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2020

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    NPJ Computational

  • ISSN

    2057-3960

  • e-ISSN

  • Volume of the periodical

    6

  • Issue of the periodical within the volume

    1

  • Country of publishing house

    GB - UNITED KINGDOM

  • Number of pages

    7

  • Pages from-to

    1-7

  • UT code for WoS article

    000564136700001

  • EID of the result in the Scopus database

    2-s2.0-85089424887