On the choice of local exchange-correlation potential for LEED. Application to Cu (111)
- 10 March 1983
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 16 (7) , 1291-1298
- https://doi.org/10.1088/0022-3719/16/7/015
Abstract
The authors compare three ion-core scattering potentials in a LEED study of the (111) surface of copper: the Hedin-Lundqvist excited state potential and the X alpha potential with alpha =0.4 and 0.7. They conclude that the Hedin-Lundqvist excited state potential, in contradistinction to the X alpha potentials, yields results in excellent agreement with experiment. The topmost copper layer is found to be relaxed by -0.6%.Keywords
This publication has 14 references indexed in Scilit:
- A cluster and DVM approach to the generation of LEED potentials: application to Al(111) and Al(111)p(1 × 1)OJournal of Physics C: Solid State Physics, 1982
- A comparison of reliability (R) factors in a LEED structural analysis of the copper (111) surfaceJournal of Physics C: Solid State Physics, 1981
- Reliability factors for LEED calculationsJournal of Physics C: Solid State Physics, 1980
- New method for the calculation of atomic phase shifts: Application to extended x-ray absorption fine structure (EXAFS) in molecules and crystalsPhysical Review B, 1977
- Calculations of molecular ionization energies using a self-consistent-charge Hartree–Fock–Slater methodThe Journal of Chemical Physics, 1976
- Layer-by-layer low-energy electron diffraction and two-dimensional space group symmetryJournal of Physics C: Solid State Physics, 1976
- Explicit local exchange-correlation potentialsJournal of Physics C: Solid State Physics, 1971
- Application of diophantine integration to hartree-fock and configuration interaction calculationsInternational Journal of Quantum Chemistry, 1968
- The Scattering of Slow Electrons by Hydrogen MoleculesJournal of the Physics Society Japan, 1967
- Energy Band Structure of CopperPhysical Review B, 1963