Effects of electron-phonon coupling on absorption spectrum: K edge of hexagonal boron nitride
- Author(s)
- Ferenc Karsai, Moritz Humer, Flage-Larsen Espen, Blaha Peter, Georg Kresse
- Abstract
A detailed analysis of the theoretical x-ray absorption near-edge structures (XANES) for the boron and nitrogen K edge in hexagonal boron nitride (h-BN) employing density-functional theory calculations is presented. The supercell core-hole method and the Bethe-Salpeter equation are used for the description of electron-hole interactions. The calculations are carried out with two different codes, the vasp and the wien2k codes, employing the projector augmented-wave and the full-potential linear augmented-plane-wave methods, respectively. We find close agreement between spectra obtained from the two codes and between calculations using the supercell core-hole method and the Bethe-Salpeter approach. All our calculations, as well as previous calculations using the ground-state structure, yield a single 2pσ∗ peak in the boron K-edge spectrum and hence fail to describe the experimental double-peak structure. We find that the inclusion of electron-phonon interactions is crucial to obtain the experimentally observed double-peak structure. We include these effects fully parameter free and ab initio using a one-shot sampling method and obtain excellent agreement with experiment.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- SINTEF The Foundation for Scientific and Industrial Research at the Norwegian Institute of Technology (NTH), Technische Universität Wien, Universität Wien
- Journal
- Physical Review B
- Volume
- 98
- No. of pages
- 10
- ISSN
- 2469-9950
- DOI
- https://doi.org/10.1103/PhysRevB.98.235205
- Publication date
- 12-2018
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103018 Materials physics
- Keywords
- ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials, Condensed Matter Physics
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/effects-of-electronphonon-coupling-on-absorption-spectrum-k-edge-of-hexagonal-boron-nitride(595a5614-e6cb-4290-81b5-366ebe1fce60).html