Research: New Method to Simulate Vibrational Spectroscopy of Atoms

2020-02-26

The Uppsala physicists Paul Zeiger and Ján Rusz have developed a new theoretical method to describe atomic vibrational spectroscopy for solid substances.

The method developed by the Uppsala researchers makes it possible to make calculations and interpret experiments that other researchers recently have been able to carry out on solid materials with very high resolution at the SuperSTEM-Laboratory in Great Britain. In the previous experiments the researchers have, under the guidance of Fredrik Hage, been able to study vibrations on an atomic scale with so called monochromatic transmission electron microscopy. With the help of this new method the researchers can describe the vibrational spectroscopy of solid substances and carry out calculations in a very efficient way.

– With the help of the method developed at the SuperSTEM-laboratory we can carry out precise simulations in order to interpret the made measurements or suggest new measurements. Vibrational spectroscopy with a resolution at atomic levels makes it possible to study local variations in the vibrations, which affect among other things heat transport or surface chemical reactions in the material, says Ján Rusz, researcher at the Department of Physics and Astronomy.

Article reference

Paul M. Zeiger and Ján Rusz, Efficient and Versatile Model for Vibrational STEM-EELS, Phys. Rev. Lett. 124, 025501 – Published 13 January 2020, DOI: https://doi.org/10.1103/PhysRevLett.124.025501

Previous study

F. S. Hage, D. M. Kepaptsoglou, Q. M. Ramasse, and L. J. Allen, Phonon Spectroscopy at Atomic Resolution, Phys. Rev. Lett. 122, 016103 – Published 10 January 2019, DOI: https://doi.org/10.1103/PhysRevLett.122.016103

Camilla Thulin
English translation: Johan Wall

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