@article{caf628fc0792441480e9b87568e31cdd,
title = "Atomic structure and bonding in liquid GaAs",
abstract = "Liquid GaAs is investigated using ab-initio molecular dynamics methods. From our results, which are in good agreement with the available experimental information, we obtain a detailed picture of the atomic and electronic structure of the liquid.",
author = "Zhang, {Q. M.} and G. Chiarotti and Annabella Selloni and Roberto Car and M. Parrinello",
note = "Funding Information: where {RI} denotes the given ionic configuration, f/is the volume of the MD cell, and p,~.~ is the matrix element of the momentum operator between states m, n. We remark that in the calculation of a(w, {Rx}) we use the single particle Kohn-Sham states and eigenvalues thus introducing an additional approximation, beside the Franck-Condon approach implicit in the use of BO states in Eq.(1). The calculated value 7500 f~-i cm-1 of the static conductivity, obtained by extrapolating a(w) to zero frequency, is in remarkable agreement with the experimental value of -.~ 7900 f~-I cm-t. In summary, we have presented the first ab-inJtio investigation of the atomic and electronic structure of a molten compound semiconductor. Our results agree well with the limited experimental information available, and, in addition, allow us to obtain a detailed picture of the local order. In agreement with experiments, we have found that 1-GaAs has many similarities with 1-Si and 1-Ge \[1,2\].H owever, due to the presence of two components, the microscopic structure of 1-GaAs appears richer than that of 1-Si. How these properties change when going from the liquid to the amorphous phase by reducing the temperature of the system is a question of great theoretical and practical interest which is currently under study. This work has been supported by the SISSA-CINECA (Centro di Calcolo Elettronico dell'Italia Nord-Orientale) collaborative project, under the sponsorship of the Italian Ministry for Public Education and by the European Research Office of the U.S. Army. Copyright: Copyright 2014 Elsevier B.V., All rights reserved.",
year = "1990",
month = feb,
day = "1",
doi = "10.1016/0022-3093(90)90678-F",
language = "English (US)",
volume = "117-118",
pages = "930--933",
journal = "Journal of Non-Crystalline Solids",
issn = "0022-3093",
publisher = "Elsevier B.V.",
number = "PART 2",
}