First-principles calculations of equilibrium ground-state properties of Au and Ag
- 15 July 1989
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 40 (3), 1565-1570
- https://doi.org/10.1103/physrevb.40.1565
Abstract
The equilibrium ground-state properties of the noble metals Ag and Au are calculated from first principles, using norm-conserving pseudopotentials. We have obtained the cohesive energies, bulk moduli, and lattice constants of Ag and Au, which are in very good agreement with experiments. We have also examined the importance of the relativistic effects in governing the structural properties of Au.Keywords
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