The orientation-dependent simulation of ELNES

• Published in: Ultramicroscopy 2000-05, Vol.83 (1), p.9-16
• Main Authors: Hébert-Souche, C., Louf, P.-H., Blaha, P., Nelhiebel, M., Luitz, J., Schattschneider, P., Schwarz, K., Jouffrey, B.
• Format: Article
• Language: English
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; DOS; Electron density of states and band structure of crystalline solids; Electron energy-loss spectroscopy (EELS); Electron states; Electron, ion spectrometers and related techniques; Energy-loss near edge structure (ELNES); Exact sciences and technology; Instruments, apparatus, components and techniques common to several branches of physics and astronomy; Other inorganic compounds; Physics; Simulation; XANES
• ISSN: 0304-3991; 1879-2723
• DOI: 10.1016/S0304-3991(99)00168-0

We describe a program that allows the simulation of energy-loss near edge structure (ELNES). As an extension to the WIEN97 package (a full potential linearized augmented plane wave package for calculating crystal properties) [1] it permits to separate different contributions to the inelastic scattering cross section according to the character of the final state, explicitly taking into account projection onto scattering vector and integration over collection and convergence angle. Thus the program facilitates analysis of ELNES under precisely defined experimental conditions, and allows the investigation of anisotropic effects in ELNES from crystal structures. Dipole-allowed as well as dipole-forbidden transitions can be analyzed with this program.