Theoretical study of the surface energy and surface relaxation of the W(001) surface
Journal Article
·
· Phys. Rev. B: Condens. Matter; (United States)
The structural properties of the W(001)(1 x 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.
- Research Organization:
- Department of Physics, University of California, Berkeley, California 94720 and Materials and Molecular Research Division, Lawrence Berkeley Laboratory, Berkeley, California 94720
- OSTI ID:
- 6199189
- Journal Information:
- Phys. Rev. B: Condens. Matter; (United States), Vol. 33:4
- Country of Publication:
- United States
- Language:
- English
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