Effectiveness of ab initio molecular dynamics in simulating EXAFS spectra from layered systems

Abstract

The simulation of EXAFS spectra of thin films via ab initio methods is discussed. The procedure for producing the spectra is presented as well as an application to a two-dimensional material (WSe2) where the effectiveness of this method in reproducing the spectrum and the linear dichroic response is shown. A series of further examples in which the method has been employed for the structural determination of materials are given.

Keywords

• exafs
• ab initio molecular dynamics
• density functional theory
• thin films