ISSN:
1434-6036
Keywords:
71.45N
;
71.25H
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract For fcc gold we have studied the total energy, equilibrium lattice constant, bulk modulus and Fermi surface with their dependence on pressure. The self-consistent calculation in the local-density and warped muffin-tin approximation applies the modified augmented-plane-wave band-method. The core levels are treated in a fully relativistic way and the valence levels in a quasirelativistic approximation on the basis of the Foldy-Wouthuysen transformation. Though the Fermi surface properties and especially the dependence of the extremal orbit areas on pressure are in good agreement with other calculations and experimental values, careful convergence tests offer the quasi-relativistic approximation as source of large errors in the properties which are derived from the total energy.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01312186
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