Ab Initio Molecular Dynamics Simulation of Liquid Ga_xAs_{1-x} Alloys

Details Ab Initio Molecular Dynamics Simulation of Liquid Ga_xAs_{1-x} Alloys Ab Initio Molecular Dynamics Simulation of Liquid Ga_xAs_{1-x} Alloys

2000-08-31

arxiv.org/abs/cond-mat/0008467v1

Physics

Condensed Matter

29 pages, 10 eps figures, accepted for publication in Phys. Rev. B

Scientific paper

10.1103/PhysRevB.62.4991

We report the results of ab initio molecular dynamics simulations of liquid Ga_xAs_{1-x} alloys at five different concentrations, at a temperature of 1600 K, just above the melting point of GaAs. The liquid is predicted to be metallic at all concentrations between x = 0.2 and x = 0.8, with a weak resistivity maximum near x = 0.5, consistent with the Faber-Ziman expression. The electronic density of states is finite at the Fermi energy for all concentrations; there is, however, a significant pseudogap especially in the As-rich samples. The Ga-rich density of states more closely resembles that of a free-electron metal. The partial structure factors show only a weak indication of chemical short-range order. There is also some residue of the covalent bonding found in the solid, which shows up in the bond-angle distribution functions of the liquid state. Finally, the atomic diffusion coefficients at 1600K are calculated to be 2.1 \times 10^{-4} cm^2/sec for Ga ions in Ga_{0.8}As_{0.2} and 1.7 \times 10^{-4} cm^2/sec for As ions in Ga_{0.2}As_{0.8}.

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