期刊
PHYSICAL REVIEW B
卷 88, 期 15, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.88.155113
关键词
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资金
- Triangle de la Physique [2013-0013T IXST]
- ERC Advanced Grant DYNamo [ERC-2010-AdG-267374]
- Grupos Consolidados UPV/EHU del GobiernoVasco [IT578-13]
- European Commission [280879-2 CRONOS CP-FP7]
- GENCI [544]
- [2010-21282-C02-01]
- [PIB2010US-00652]
We present a scheme to calculate exciton dispersions in real materials that is based on the first-principles many-body Bethe-Salpeter equation. We assess its high level of accuracy by comparing our results for LiF with recent inelastic x-ray scattering experimental data on a wide range of energy and momentum transfer. We show its great analysis power by investigating the role of the different electron-hole interactions that determine the exciton band structure and the peculiar exciton revival at large momentum transfer. Our calculations for solid argon are a prediction and a suggestion for future experiments. These results demonstrate that the first-principles Bethe-Salpeter equation is able to describe the dispersion of localized and delocalized excitons on equal footing and represent a key step for the ab initio study of the exciton mobility.
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