Polarisation effects in hexagonal boron nitride near-edge structure: A real-space multiple scattering approach

A real-space, multiple scattering method for calculations and interpretatio n of the Near-Edge Structure (NES) in X-ray absorption spectra (XAS) and el ectron energy loss spectra (EELS) is presented. The method includes core-ho le and polarisation effects and is applicable to general aperiodic systems. The approach is based on simultaneous, self-consistent calculations of ele ctronic structure and full multiple scattering NES and thus permits an inte rpretation in terms of structure and electronic properties such as charge t ransfer. The method is illustrated by comparison between theory and experim ental EELS spectra obtained for hexagonal Boron Nitride (h-BN). Theoretical results concerning single walled h-BN nanotubes are also briefly discussed .