We apply the tight-binding scheme developed in the preceding paper (see ibid., vol.6, p.5243, 1994) to molecular-dynamics simulations of liquid GaAs and GaSb. We investigate structural, electronic and dynamical properties of both liquid samples and present a comparison to experimental and ab initio data. Finally, we discuss the reliability of the present tight-binding method for molecular dynamics in III-V compounds.
Molteni, C., Colombo, L., Miglio, L. (1994). Tight-Binding Molecular-Dynamics in liquid III-V-Compounds .2. Simulations for gaas and gasb. JOURNAL OF PHYSICS. CONDENSED MATTER, 6(28), 5255-5271 [10.1088/0953-8984/6/28/004].
Tight-Binding Molecular-Dynamics in liquid III-V-Compounds .2. Simulations for gaas and gasb
MIGLIO, LEONIDA
1994
Abstract
We apply the tight-binding scheme developed in the preceding paper (see ibid., vol.6, p.5243, 1994) to molecular-dynamics simulations of liquid GaAs and GaSb. We investigate structural, electronic and dynamical properties of both liquid samples and present a comparison to experimental and ab initio data. Finally, we discuss the reliability of the present tight-binding method for molecular dynamics in III-V compounds.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.