Self-consistent relativistic bandstructure for gold

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Abstract
The relativistic augmented spherical wave (RASW) method of Takeda (1979) is applied to energy band calculations for gold. Based on the atomic sphere approximation, calculations are performed for different potentials; the X alpha potential with various values of alpha (2/3, 0.8, 0.9 and 1.0) and the potential proposed by Hedin and Lundqvist (1971) (HL potential). It is shown that the bandstructure for gold is very sensitive to the choice of potentials. By comparing the numerical results with experimental values, the following conclusions are reached. The HL or the X alpha ( alpha =2/3) potentials give the most reasonable values for the Sommerfeld coefficient of specific heat. The X alpha ( alpha =2/3) potential is the best for the cohesive energy. The X alpha ( alpha =0.8) potential gives a very good reproduction of both the optical transition energies and the Fermi surface parameters. The last value of alpha , alpha =0.8, is in good agreement with alpha =19/24 approximately 0.79 reported by Kupratakuln (1970).