Theoretical study of the surface energy and surface relaxation of the W(001) surface
- 15 February 1986
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 33 (4), 2861-2864
- https://doi.org/10.1103/physrevb.33.2861
Abstract
The structural properties of the W(001)(1×1) surface are calculated using a fully self-consistent pseudopotential linear combination of atomic orbitals method. The surface energy [3.09 eV/(surface atom)], the top-layer relaxation (5.9%), and the relaxation energy (0.059 eV) we obtained are in good agreement with available experimental data and recent all-electron full-potential linear augmented-plane-wave results. The results demonstrate that the method can treat the structural properties of transition-metal surfaces accurately.Keywords
This publication has 29 references indexed in Scilit:
- Comment on "Predicted Modifications in the Direct and Indirect Gaps of Tetrahedral Semiconductors"Physical Review Letters, 1985
- Adsorption Site, Adsorption Energy, and Normal Vibration Frequency of H on Ni(100) via Total-Energy CalculationsPhysical Review Letters, 1985
- Total energies of diamond (111) surface reconstructions by a linear combination of atomic orbitals methodPhysical Review B, 1984
- Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces:moleculePhysical Review B, 1981
- Self-consistent local-orbital method for calculating surface electronic structure: Application to Cu (100)Physical Review B, 1980
- Surface Scattering from W Single Crystals by MeVIonsPhysical Review Letters, 1977
- Surface contraction of the clean W(001) faceJournal of Vacuum Science and Technology, 1977
- The interfacial free energies of solid chromium, molybdenum and tungstenJournal of the Less Common Metals, 1972
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Inhomogeneous Electron GasPhysical Review B, 1964