Density-functional study of C, Si, and Ge metallic liquids
- 2 July 1990
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 65 (1), 76-79
- https://doi.org/10.1103/physrevlett.65.76
Abstract
A density-functional study of C, Si, and Ge metallic liquids is reported. Pair potentials are constructed from pseudopotentials which reproduce the Kohn-Sham densities. These lead to structure factors S(k) in good agreement with experiment, and with more elaborate Car-Parrinello calculations. It is predicted that liquid carbon has a single sp band, is highly conducting and strongly compressible, with a broad peak in S(k) located near the ‘‘hump’’ in the S(k) of l-Si.Keywords
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