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

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

Offizielle URL: http://prb.aps.org/abstract/PRB/v66/i3/e035205

Kurzbeschreibung (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.

Typ des Eintrags: Artikel
Erschienen: 2002
Autor(en): Albe, K. ; Nordlund, K. ; Nord, J. ; Kuronen, A.
Titel: Modeling of compound semiconductors: Analytical bond-order potential for Ga, As, and GaAs
Sprache: Englisch
Kurzbeschreibung (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.

Titel der Zeitschrift, Zeitung oder Schriftenreihe: Phys. Rev. B
Band: 66
(Heft-)Nummer: 3
Verlag: American Physical Society
Fachbereich(e)/-gebiet(e): Fachbereich Material- und Geowissenschaften > Materialwissenschaften > Materialmodellierung
Fachbereich Material- und Geowissenschaften > Materialwissenschaften
Fachbereich Material- und Geowissenschaften
Hinterlegungsdatum: 02 Mär 2012 12:44
Offizielle URL: http://prb.aps.org/abstract/PRB/v66/i3/e035205
ID-Nummer: 10.1103/PhysRevB.66.035205
Sponsoren: 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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