Nord, J. ; Albe, K. ; Erhart, P. ; Nordlund, K. (2003)
Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride.
In: J. Phys.: Condens. Matter., 15 (32)
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. ; Albe, K. ; Erhart, P. ; Nordlund, K. |
| Type of entry: | Bibliographie |
| Title: | Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride |
| Language: | English |
| Date: | 20 August 2003 |
| Publisher: | IOP Publishing |
| Journal or Publication Title: | J. Phys.: Condens. Matter. |
| Volume of the journal: | 15 |
| Issue Number: | 32 |
| URL / URN: | http://iopscience.iop.org/0953-8984/15/32/324/ |
| Corresponding Links: | |
| 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. |
| Uncontrolled Keywords: | electrical, magnetic and optical, Semiconductors |
| Identification Number: | doi:10.1088/0953-8984/15/32/324 |
| Additional Information: | SFB 595 C2 |
| 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 |
| Last Modified: | 25 Apr 2016 08:35 |
| PPN: | |
| Corresponding Links: | |
| 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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