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Modeling of compound semiconductors: Analytical bond-order potential for Ga, As, and GaAs

Albe, K. and Nordlund, K. and Nord, J. and Kuronen, A. (2002):
Modeling of compound semiconductors: Analytical bond-order potential for Ga, As, and GaAs.
In: Phys. Rev. B, American Physical Society, pp. 035205-1, 66, (3), [Online-Edition: http://prb.aps.org/abstract/PRB/v66/i3/e035205],
[Article]

Abstract

An analytical bond-order potential for GaAs is presented, that allows one to model a wide range of properties of GaAs compound structures, as well as the pure phases of gallium and arsenide, including nonequilibrium configurations. The functional form is based on the bond-order scheme as devised by Abell-Tersoff and Brenner, while a systematic fitting scheme starting from the Pauling relation is used for determining all adjustable parameters. Reference data were taken from experiments if available, or computed by self-consistent total-energy calculations within the local density-functional theory otherwise. For fitting the parameters, only structural data of the metallic phases of gallium and arsenide as well as those of different GaAs phases were used. A number of tests on point defect properties, surface properties, and melting behavior have been performed afterward in order to validate the accuracy and transferability of the potential model, but were not part of the fitting procedure. While point defect properties and surfaces with low As content are found to be in good agreement with literature data, the description of As-rich surface reconstructions is not satisfactory. In the case of molten GaAs we find support for a structural model based on experiment that indicates a polymerized arsenic phase in the melt.

Item Type: Article
Erschienen: 2002
Creators: Albe, K. and Nordlund, K. and Nord, J. and Kuronen, A.
Title: Modeling of compound semiconductors: Analytical bond-order potential for Ga, As, and GaAs
Language: English
Abstract:

An analytical bond-order potential for GaAs is presented, that allows one to model a wide range of properties of GaAs compound structures, as well as the pure phases of gallium and arsenide, including nonequilibrium configurations. The functional form is based on the bond-order scheme as devised by Abell-Tersoff and Brenner, while a systematic fitting scheme starting from the Pauling relation is used for determining all adjustable parameters. Reference data were taken from experiments if available, or computed by self-consistent total-energy calculations within the local density-functional theory otherwise. For fitting the parameters, only structural data of the metallic phases of gallium and arsenide as well as those of different GaAs phases were used. A number of tests on point defect properties, surface properties, and melting behavior have been performed afterward in order to validate the accuracy and transferability of the potential model, but were not part of the fitting procedure. While point defect properties and surfaces with low As content are found to be in good agreement with literature data, the description of As-rich surface reconstructions is not satisfactory. In the case of molten GaAs we find support for a structural model based on experiment that indicates a polymerized arsenic phase in the melt.

Journal or Publication Title: Phys. Rev. B
Volume: 66
Number: 3
Publisher: American Physical Society
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Date Deposited: 02 Mar 2012 12:44
Official URL: http://prb.aps.org/abstract/PRB/v66/i3/e035205
Identification Number: doi:10.1103/PhysRevB.66.035205
Funders: The research was supported by the Academy of Finland under Project Nos. 46788 and 51585., Grants of computer time from the Center for Scientific Computing in Espoo, Finland are gratefully acknowledged., This work was supported by the Academy of Finland, Research Centre for Computational Science and Engineering, Project No. 44897 "Finnish Centre of Excellence Program 2000-2005"., K.A. was also partly supported by the U.S. Department of Energy, Basic Energy Sciences, under Grant No. DEFG02- 91ER45439, and by the U.S. Department of Energy through the University of California under Subcontract No. B341494.
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