Low-Energy Electron Diffraction With Energy Invariant Carrier Wave Wavenumber Modulated by Exchange-Correlation Interaction

TL;DR

This paper introduces a novel approach to low-energy electron diffraction (LEED) that incorporates energy-invariant carrier wave modulation by exchange-correlation interactions, leading to more accurate phase shift calculations and improved reliability in surface structure analysis.

Contribution

It develops a new theoretical framework for LEED using a Coulombic carrier wave modulated by exchange-correlation effects, enhancing the accuracy of phase shift calculations and surface structure determination.

Findings

Recalculated four LEED investigations with improved reliability factors.

Derived phase shifts from Dirac's equations considering XC interactions.

Demonstrated enhanced accuracy in surface structure analysis.

Abstract

We present low-energy electron diffraction (LEED) as elastic electron-atom scattering (EEAS) operating in a target crystal waveguide where a Coulombic carrier wave is wavenumber modulated by exchange-correlation (XC) interaction. Carrier potential is designed using a KKR (Korringa-Kohn-Rostoker) muffin-tin model built on overlapping free atoms. XC potential is constructed using Sernelius's many-particle theory on electron self-energy. EEAS phase shifts are derived from Dirac's differential equations, and four recent LEED investigations are recalculated: Cu(111)+$( 3\!\surd3\times\!\surd3 ) \mathrm{R30^\circ}$-TMB, Ag(111)+$(4\!\times \!4 )$-O, Ag(111)+$( 7\!\times\!\surd3 ) \mathrm{rect}$-$\mathrm{SO}_4$, Ru(0001)+$( \surd3\!\times\!\surd3 ) \mathrm{R30^\circ}$-C. TMB stands for 1,3,5-tris(4-mercaptophenyl)-benzene with chemical formula C$_{24}$H$_{15}$S$_3$. We are able to report substantially improved reliability factors.