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Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride

Nord, J. and Albe, K. and Erhart, P. and Nordlund, K. (2003):
Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride.
In: J. Phys.: Condens. Matter., IOP Publishing, pp. 5649-5662, 15, (32), [Online-Edition: http://iopscience.iop.org/0953-8984/15/32/324/],
[Article]

Abstract

An analytical bond-order potential for GaN is presented that describes a wide range of structural properties of GaN as well as bonding and structure of the pure constituents. For the systematic fit of the potential parameters reference data are taken from total-energy calculations within the density functional theory if not available from experiments. Although long-range interactions are not explicitly included in the potential, the present model provides a good fit to different structural geometries including defects and high-pressure phases of GaN.

Item Type: Article
Erschienen: 2003
Creators: Nord, J. and Albe, K. and Erhart, P. and Nordlund, K.
Title: Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride
Language: English
Abstract:

An analytical bond-order potential for GaN is presented that describes a wide range of structural properties of GaN as well as bonding and structure of the pure constituents. For the systematic fit of the potential parameters reference data are taken from total-energy calculations within the density functional theory if not available from experiments. Although long-range interactions are not explicitly included in the potential, the present model provides a good fit to different structural geometries including defects and high-pressure phases of GaN.

Journal or Publication Title: J. Phys.: Condens. Matter.
Volume: 15
Number: 32
Publisher: IOP Publishing
Uncontrolled Keywords: electrical, magnetic and optical, Semiconductors
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling > Subproject C2: Atomistic computer simulations of defects and their mobility in metal oxides
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Zentrale Einrichtungen
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres
DFG-Collaborative Research Centres (incl. Transregio)
Date Deposited: 28 Feb 2012 14:06
Official URL: http://iopscience.iop.org/0953-8984/15/32/324/
Additional Information:

SFB 595 C2

Identification Number: doi:10.1088/0953-8984/15/32/324
Related URLs:
Funders: The research was supported by the Academy of Finland under projects No 46788 and No 51585., This joint studywasmade possible by the support of theAcademy of Finland and theGerman foreign exchange server (DAAD) through a bilateral travel programme.
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