@article{67800bf18de1401a959fd08b96c82086,
title = "Application of Car-Parrinello Molecular Dynamics to Ga-rich GaN Buffer Layer for Stress Relaxation in GaN Grown Layer",
abstract = "An atomic scale modeling of nitrogen vacancies in Ga-rich gallium nitride (GaN) buffer layer was conducted by Car-Parrinello molecular dynamics (CPMD) method in the frame of density functional theory (DFT), and stress tensors in defective bulk gallium nitride were calculated. The results indicated that the gallium nitride buffer layer with lots of nitrogen vacancies facilitated stress relaxation and tensile stress reduction in epitaxy layer. The compressive stress in the gallium nitride buffer layer was increased with the decrease of the N/Ga ratio. The modeling of nitrogen vacancies in gallium nitride has provided some new insights into tensile stress reduction by Ga-rich gallium nitride buffer layer on atomic level.",
keywords = "CPMD, Gan buffer layer, Nitrogen vacancy, Stress relaxation",
author = "Gan, {Zhi Yin} and Han Yan and Song, {Xiao Hui} and Qiang Lv and Hui Cao and Xu, {Jing Ping} and Sheng Liu",
note = "Funding Information: This work was supported by the National High Technology Research and Development {"}863{"} Program of China (Grant No. 2007AA04Z348). The CPMD program was distributed free of charge for noncommercial use through http://www.cpmd.org. A mailing list at this web site allows for interaction between users and developers. Over the years many researchers from many different groups have made important contributions to CPMD. This work would thank for J. Hutter, M. Parrinello, D. Marx, et al, Computer code CPMD, version 3.11.1, IBM Zurich Research Laboratory, Copyright IBM Corp. and MPI-FKF Stuttgart 1990-2006, http://www.cpmd.org. Copyright: Copyright 2018 Elsevier B.V., All rights reserved.",
year = "2009",
month = may,
day = "1",
doi = "10.1515/IJNSNS.2009.10.5.557",
language = "English",
volume = "10",
pages = "557--562",
journal = "International Journal of Nonlinear Sciences and Numerical Simulation",
issn = "1565-1339",
publisher = "Walter de Gruyter GmbH",
number = "5",
}