Published April 18, 2019
| public
Journal Article
Vibrational Effects in X-ray Absorption Spectra of Two-Dimensional Layered Materials
Abstract
With the examples of the C K-edge in graphite and the B K-edge in hexagonal boron nitride, we demonstrate the impact of vibrational coupling and lattice distortions on the X-ray absorption near-edge structure (XANES) in two-dimensional layered materials. Theoretical XANES spectra are obtained by solving the Bethe–Salpeter equation of many-body perturbation theory, including excitonic effects through the correlated motion of the core hole and excited electron. We show that accounting for zero-point motion is important for the interpretation and understanding of the measured X-ray absorption fine structure in both materials, in particular for describing the σ*-peak structure.
Additional Information
© 2019 American Chemical Society. Received: January 7, 2019; Revised: February 13, 2019; Published: February 15, 2019. J.J. Rehr is acknowledged for providing access to the OCEAN program,(37) used for comparative tests. W.O. acknowledges support from the Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linköping University (Faculty Grant SFO-Mat-LiU no. 2009 00971) and Knut and Alice Wallenbergs Foundation project Strong Field Physics and New States of Matter CoTXS (2014-2019). We would like to thank the staff at MAX-IV Laboratory for experimental support and Dr. Atsushi Togo for valuable discussions on theory. M.M. acknowledges financial support from the Swedish Energy Research (no. 43606-1) and the Carl Trygger Foundation (CTS16:303, CTS14:310). The calculations were carried out at the National Supercomputer Centre (NSC) at Linköping University, supported by SNIC. Support for I.T. by JSPS KAKENHI 26630295 and 25106005, T.M. by JSPS KAKENHI 26249092, and C.D. by the Deutsche Forschungsgemeinschaft through SFB 658 and SFB 951 is acknowledged. The authors declare no competing financial interest.Additional details
- Alternative title
- Vibrational Effects in X-ray Absorption Spectra of 2D Layered Materials
- Eprint ID
- 92954
- Resolver ID
- CaltechAUTHORS:20190215-103606263
- 2009 00971
- Linköping University
- Knut and Alice Wallenberg Foundation
- 43606-1
- Swedish Energy Research
- CTS16:303
- Carl Trygger Foundation
- CTS14:310
- Carl Trygger Foundation
- Swedish National Infrastructure for Computing (SNIC)
- 26630295
- Japan Society for the Promotion of Science (JSPS)
- 25106005
- Japan Society for the Promotion of Science (JSPS)
- 26249092
- Japan Society for the Promotion of Science (JSPS)
- SFB 658
- Deutsche Forschungsgemeinschaft (DFG)
- SFB 951
- Deutsche Forschungsgemeinschaft (DFG)
- Created
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2019-02-19Created from EPrint's datestamp field
- Updated
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2021-11-16Created from EPrint's last_modified field