Ab initio EELS: beyond the fingerprint
Loading...
Date
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
CRC Press
Department of Materials Science and Metallurgy
Department of Physics
https://www.taylorfrancis.com/chapters/edit/10.1201/9781003063056-46/ab-initio-eels-beyond-fingerprint-pickard-payne
Department of Materials Science and Metallurgy
Department of Physics
https://www.taylorfrancis.com/chapters/edit/10.1201/9781003063056-46/ab-initio-eels-beyond-fingerprint-pickard-payne
Abstract
Description
ABSTRACT: A new scheme is presented for the calculation of Energy Loss Near Edge Structure (ELNES) within the framework of a Density Functional Theory (DFT) total energy code. It includes a highly efficient approach to the Brillouin zone integrations, and deals with the single particle core hole effects within the supercell approximation with significant improvements on comparison to experiment for bulk Diamond