First-principles method of propagation of tightly bound excitons: exciton band structure of LiF and verification with inelastic x-ray scattering

We propose a simple first-principles method to describe propagation of tightly bound excitons. By viewing the exciton as a composite object (an effective Frenkel exciton in Wannier orbitals), we define an exciton kinetic kernel to encapsulate the exciton propagation and decay for all binding energy....

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Bibliographic Details
Published in:arXiv.org 2013-09
Main Authors: Chi-Cheng, Lee, Chen, Xiaoqian M, Gan, Yu, Chen-Lin, Yeh, Hsueh, H C, Abbamonte, Peter, Ku, Wei
Format: Article
Language:English
Subjects:
Excitons
First principles
Inelastic scattering
Lithium fluoride
Propagation
X-ray scattering
Online Access:Get full text
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Summary:We propose a simple first-principles method to describe propagation of tightly bound excitons. By viewing the exciton as a composite object (an effective Frenkel exciton in Wannier orbitals), we define an exciton kinetic kernel to encapsulate the exciton propagation and decay for all binding energy. Applied to prototypical LiF, our approach produces three exciton bands, which we verified quantitatively via inelastic x-ray scattering. The proposed real-space picture is computationally inexpensive and thus enables study of the full exciton dynamics, even in the presence of surfaces and impurity scattering. It also provides intuitive understanding to facilitate practical exciton engineering in semiconductors, strongly correlated oxides, and their nanostructures.
ISSN:2331-8422
DOI:10.48550/arxiv.1205.4106