All-electron local density functional study of metallic monolayers. II. Alkaline-earth metals
- 1 March 1984
- journal article
- Published by IOP Publishing in Journal of Physics F: Metal Physics
- Vol. 14 (3), 681-690
- https://doi.org/10.1088/0305-4608/14/3/013
Abstract
For pt.I see ibid., vol.13, p.2313 (1983). The electronic structures and cohesive energies of hexagonal monolayers of the alkaline-earth metals Be to Ba are studied in terms of self-consistent all-electron local density functional calculations using the full-potential linearised augmented plane-wave method for thin films. The energy band structures of the 'light' atoms Be and Mg show wide s bands overlapping with pz bands without any pronounced spectral features in their densities of states. In contrast, the 'heavy' alkaline-earth metals Ca, Sr and Ba are characterized by much narrower s bands and by increasingly sharper features in their densities of states originating from d-like states. Thus, the densities of states at the Fermi energy for the Be and Mg monolayers are low and increase dramatically for Ca, Sr and particularly Ba. In contrast to recent Hartree-Fock results, the author's study shows that the Be monolayer is metallic. The work functions of the monolayers are found to be about 0.2 eV higher than the experimental values for the clean metal surface. The high cohesive energy of Be is explained by the absence of p-core electrons and the admixture of pi bonding. Magnesium is found to form the most weakly bound alkaline-earth monolayer whereas those of Ca, Sr and Ba are stabilised by the contribution of d states.Keywords
This publication has 16 references indexed in Scilit:
- Phase transitions in a mercury monolayerPhysical Review B, 1983
- Total energy assessment of the quality of localized basis sets:O2moleculePhysical Review B, 1983
- Prediction of Electronic Interlayer States in Graphite and Reinterpretation of Alkali Bands in Graphite Intercalation CompoundsPhysical Review Letters, 1983
- Ab initio hartree-fock investigation of beryllium slabsSurface Science, 1982
- Local-density-functional methods in two-dimensionally periodic systems. Hydrogen and beryllium monolayersPhysical Review B, 1982
- Work function and purity of the Beryllium (0001) surfaceSurface Science, 1978
- The work function of the elements and its periodicityJournal of Applied Physics, 1977
- Explicit local exchange-correlation potentialsJournal of Physics C: Solid State Physics, 1971
- Field Desorption of Barium from TungstenThe Journal of Chemical Physics, 1962
- Electron Interaction in MetalsPublished by Elsevier ,1955