Bonding in a Cu (001) monolayer
- 15 May 1978
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 17 (10), 3848-3852
- https://doi.org/10.1103/physrevb.17.3848
Abstract
Results of a first-principles all-numerical linear variational energy-band calculation are presented for a Cu (001) monolayer. The electronic structure is discussed in terms of the changes in bonding which accompany the descent in symmetry in going from the bulk to the surface. The relation of the splittings and ordering of the levels to those of the bulk follow expectations based on simple -bonding considerations. Results are compared with those from other studies and some discrepancies among earlier works are resolved.
Keywords
This publication has 11 references indexed in Scilit:
- Bonding of oxygen on aluminum: Relation between energy-band and cluster modelsPhysical Review B, 1978
- Self-consistent numerical-basis-set linear-combination-of-atomic-orbitals model for the study of solids in the local density formalismPhysical Review B, 1977
- Self-Consistent Calculation of Work Function, Charge Densities, and Local Densities of States for Cu(100)Physical Review Letters, 1977
- Band structure of thin filmsPhysical Review B, 1975
- Absence of Surface States in CuPhysical Review Letters, 1974
- An efficient numerical multicenter basis set for molecular orbital calculations: Application to FeCl4The Journal of Chemical Physics, 1973
- Electronic Properties of Ultrathin-Band Metal Films with Simple Metal or Vacuum InterfacesPhysical Review Letters, 1973
- A Combined Korringa—Kohn—Rostoker—Discrete-Variational Method for the Electronic Structure of Crystals and Molecules with General PotentialsPhysical Review B, 1973
- A new approach in atomic configuration interaction calculationsJournal of Physics B: Atomic and Molecular Physics, 1972
- A self-consistent muffin-tin potentialLettere al Nuovo Cimento (1971-1985), 1971