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High-resolution valence and core excitation spectra of solid C60 via first-principles calculations and experiment

Published

Author(s)

Eric L. Shirley, Keith Gilmore, Josh J. Kas, John J. Rehr, Fernando D. Vila, Frederic Fossard, Gilles Hug

Abstract

We present calculated optical and carbon 1s near-edge spectra of crystalline and molecular C60 and those measured with high-resolution electron energy-loss spectroscopy. The near-edge calculations are carried out using three different methods: solution of the Bethe-Salpeter equation (BSE) as implemented in the OCEAN (Obtaining Core Excitation with Ab initio methods and NBSE) suite, the excited-core-hole approach using XCH, and the constrained-occupancy method using the Stockholm-Berlun core-excitation code, StoBe. The valence calculations are also carried out within the BSE formalism using the NIST Bethe-Salpeter Equation solver (NBSE). Theoretical results include self-energy effects on the band gap and band widths, lifetime-damping effects and Debye-Waller effects in the core-excitation case. A comparison of spectral features to those observed illustrates the sensitivity of certain features to computational details, such as self-energy corrections to the band structure and core-hole screening.
Citation
Physical Review B
Volume
95
Issue
11

Keywords

Bethe-Salpeter equation, electron energy-loss spectroscopy, fullerene

Citation

Shirley, E. , Gilmore, K. , Kas, J. , Rehr, J. , Vila, F. , Fossard, F. and Hug, G. (2017), High-resolution valence and core excitation spectra of solid C60 via first-principles calculations and experiment, Physical Review B, [online], https://doi.org/10.1103/PhysRevB.95.115112 (Accessed April 15, 2024)
Created March 8, 2017, Updated June 2, 2021