Reference : Theory of resonant Raman scattering: Towards a comprehensive ab initio description
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
Physics and Materials Science
http://hdl.handle.net/10993/39792
Theory of resonant Raman scattering: Towards a comprehensive ab initio description
English
Reichardt, Sven [Univ Oxford, Dept Mat, Parks Rd, Oxford OX1 3PH, England. > > > ; University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit]
Wirtz, Ludger mailto [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit]
2019
PHYSICAL REVIEW B
Amer Physical Soc
99
17
174312-15
Yes (verified by ORBilu)
International
2469-9950
College Pk
[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.
National Research Fund (FNR) Luxembourg [INTER/ANR/13/20/NANOTMD] ; Leverhulme Trust [RL-2012-001]
Researchers ; Students
http://hdl.handle.net/10993/39792
10.1103/PhysRevB.99.174312
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).
FnR ; FNR10196198 > Sven Reichardt > > Calculation of Raman Spectra of Graphene in Various Conditions with a Semi-Empirical Approach > 15/02/2015 > 31/03/2018 > 2015; FNR7490149 > Ludger Wirtz > NANOTMD > 20 Electric transport and superconductivity in TransitionMetal Dichalcogenides nanolayers > 01/02/2014 > 31/01/2019 > 2013

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