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.
%0 Journal Article
%1 Nord2003
%A Nord, J
%A Albe, K
%A Erhart, P
%A Nordlund, K
%D 2003
%J Journal of Physics: Condensed Matter
%K GaN nitrides potential_model
%N 32
%P 5649-5662
%R 10.1088/0953-8984/15/32/324
%T Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride
%U http://stacks.iop.org/0953-8984/15/5649
%V 15
%X 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.
@article{Nord2003,
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.},
added-at = {2010-09-22T12:45:13.000+0200},
author = {Nord, J and Albe, K and Erhart, P and Nordlund, K},
biburl = {https://www.bibsonomy.org/bibtex/2096ec992aa721add67f27aa81ded3b5f/lopusz},
description = {Analytical bond-order potential for Ga, N and GaN},
doi = {10.1088/0953-8984/15/32/324},
interhash = {5f8656c429b201c2fd44229971b600f5},
intrahash = {096ec992aa721add67f27aa81ded3b5f},
journal = {Journal of Physics: Condensed Matter},
keywords = {GaN nitrides potential_model},
number = 32,
pages = {5649-5662},
timestamp = {2010-09-22T12:45:14.000+0200},
title = {Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride},
url = {http://stacks.iop.org/0953-8984/15/5649},
volume = 15,
year = 2003
}