Study of potentials suitable for band structure calculations of the noble metals II. Silver and gold

Abstract

The energy bands and Fermi surfaces of silver and gold have been calculated by the Green function method. The exchange energy coefficient in a Gáspár-type potential was regarded as a variable parameter in order to provide optimum agreement with experimental values for Fermi surface dimensions. The original Gáspár potential provides excellent agreement with experimental results for both the Fermi surface and band gaps of silver. The optimization procedure is not as successful for gold, but agreement is nevertheless quite satisfactory when the exchange is reduced to 60% of the amount proposed by Gáspár. An attempt to correlate Krolikowski's optical desity of states peaks with our band structures for all the noble metals is not without success and comparison with other theoretical investigations indicates our band structures for silver and gold to be the most reliable ones produced so far.