AVS 61st International Symposium & Exhibition
    Novel Trends in Synchrotron and FEL-Based Analysis Focus Topic Monday Sessions
       Session SA-MoA

Paper SA-MoA9
First-Principles Modeling of Near-Edge X-ray Spectroscopy for Lithium Compounds

Monday, November 10, 2014, 4:40 pm, Room 312

Session: Synchrotron Studies of Processes in Energy Conversion, Electronic Devices and Other Materials II
Presenter: John Vinson, National Institute of Standards and Technology (NIST)
Correspondent: Click to Email

X-ray spectroscopy is a widely-used tool for probing local structural and chemical properties of materials. For devices such as batteries operando measurements are vital for understanding the structural changes that take place during the device’s lifecycle. Computational modeling can assist experimental investigation by providing complementary data: pointing from proposed structure to observed spectra. The OCEAN spectroscopy package is capable of calculating K- and L-edge spectra of periodic or semi-disordered extended systems using a Bethe-Salpeter equation formalism. Here we present the OCEAN package and near-edge x-ray absorption calculations of lithium compounds. We showcase the effects of accounting for vibrational disorder as well as how a computational approach can be used to decouple the structural and charge-transfer effects on the x-ray spectra observed during (de)lithiation.