uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Efficient and Versatile Model for Vibrational STEM-EELS
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0002-7018-244X
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0002-0074-1349
2020 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 124, no 2, article id 025501Article in journal (Refereed) Published
Abstract [en]

We introduce a novel method for the simulation of the impact scattering in vibrational scanning transmission electron microscopy electron energy loss spectroscopy simulations. The phonon-loss process is modeled by a combination of molecular dynamics and elastic multislice calculations within a modified frozen phonon approximation. The key idea is thereby to use a so-called S thermostat in the classical molecular dynamics simulation to generate frequency dependent configurations of the vibrating specimen's atomic structure. The method includes correlated motion of atoms and provides vibrational spectrum images at a cost comparable to standard frozen phonon calculations. We demonstrate good agreement of our method with simulations and experiments for a 15 nm flake of hexagonal boron nitride.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2020. Vol. 124, no 2, article id 025501
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-404696DOI: 10.1103/PhysRevLett.124.025501ISI: 000506852200008PubMedID: 32004041OAI: oai:DiVA.org:uu-404696DiVA, id: diva2:1396278
Funder
Swedish Research CouncilSwedish National Infrastructure for Computing (SNIC)Available from: 2020-02-25 Created: 2020-02-25 Last updated: 2020-02-25Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textPubMed

Authority records BETA

Zeiger, PaulRusz, Jan

Search in DiVA

By author/editor
Zeiger, PaulRusz, Jan
By organisation
Materials Theory
In the same journal
Physical Review Letters
Condensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 26 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf