Article (Scientific journals)
Theory of resonant Raman scattering: Towards a comprehensive ab initio description
Reichardt, Sven; Wirtz, Ludger
2019In Physical Review. B, 99 (17), p. 174312-15
Peer reviewed
 

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Abstract :
[en] We develop a general, fully quantum mechanical theory of Raman scattering from first principles in terms of many-body correlation functions. In order to arrive at expressions that are practically useful in the context of condensed matter physics, we adopt the Lehmann-Symanzik-Zimmermann reduction formula from high-energy physics and formulate it in the language of many-body perturbation theory. This enables us to derive a general and practically useful expression for the Raman scattering rate in terms of quantities that can be computed ab initio. Our work paves the way toward a comprehensive computational approach to the calculation of Raman spectra that goes beyond the current state of the art by capturing both excitonic and nonadiabatic effects.
Disciplines :
Physics
Author, co-author :
Reichardt, Sven ;  University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit ; University of Oxford > Department of Materials
Wirtz, Ludger ;  University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
External co-authors :
yes
Language :
English
Title :
Theory of resonant Raman scattering: Towards a comprehensive ab initio description
Publication date :
23 May 2019
Journal title :
Physical Review. B
ISSN :
2469-9950
Publisher :
Amer Physical Soc, College Pk, Unknown/unspecified
Volume :
99
Issue :
17
Pages :
174312-15
Peer reviewed :
Peer reviewed
Focus Area :
Physics and Materials Science
FnR Project :
FNR10196198 - Calculation Of Raman Spectra Of Graphene In Various Conditions With A Semi-empirical Approach, 2015 (15/02/2015-31/03/2018) - Sven Reichardt
Funders :
National Research Fund (FNR) Luxembourg [INTER/ANR/13/20/NANOTMD]
Leverhulme Trust [RL-2012-001]
Commentary :
The authors would like to thank A. Marini for initial inspiring discussions as well as M. Sadhukhan and Y. Al-Hamdani for helpful discussions during the revision of the manuscript. S.R. and L.W. acknowledge financial support by the National Research Fund (FNR) Luxembourg (Projects RAMGRASEA and INTER/ANR/13/20/NANOTMD). S. R. also acknowledges financial support by the Leverhulme Trust (Grant No. RL-2012-001).
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