Practical aspects of electron energy-loss spectroscopy (EELS) calculations (INVITED REVIEW)

M.S.MORENO,; K. JORISSEN; J.J. REHR

MICRON

Elsevier

Año: 2007 vol. 38 p. 1 - 11

0968-4328

We discuss the application of the ab initio program FEFF8 to calculations of electron energy-loss spectroscopy (EELS), focusing in particular on core-loss spectra. FEFF8 is based on a self-consistent, real space multiple scattering formalism. We focus on issues relevant to practicalsimulations, including the construction of well-converged potentials, the treatment of inelastic losses and exchange-correlation potentials and the core–hole. We also discuss how to account for experimental conditions, for example, sample orientation and finite temperature effects such asDebye–Waller factors. Finally we discuss the interpretation of the spectra in terms of electronic structure and local projected density of states (LDOS). As an explicit example, we illustrate various features of the code by application to the ionization edges of GaN.