Journal
PHYSICAL REVIEW B
Volume 98, Issue 23, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.98.235205
Keywords
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Funding
- Norwegian Research Council of Norway [262339]
- SINTEF
- (SFB ViCoM) of the Austrian Science Fund (FWF) [F41]
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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 2p(sigma)(*) 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.
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