Non-muffin-tin and relativistic interaction effects on the electronic structure of noble metals
- 15 January 1982
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 25 (2) , 713-725
- https://doi.org/10.1103/physrevb.25.713
Abstract
We report self-consistent-field calculations for the noble metals Cu, Ag, and Au. This work represents an improvement on previous work in that we have included (selfconsistently) both non-muffin-tin terms in crystal potential and relativistic effects in the kinematics (by solving the single-particle Dirac equation) and in the interactions (by employing a relativistic correction to the exchange-correlation potential). The significance of these improvements has been examined by a comparison of different versions of our own calculations with previous calculations, and by a comparison with experiments. An important result obtained is that the Fermi-surface discrepancy previously reported for Cu is greatly reduced without the necessity of artificially increasing the strength of the exchange-correlation potential.Keywords
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