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Title: H enhancement of N vacancy migration in GaN.

We have used density functional theory to investigate diffusion of V{sub N}{sup +} in the presence of H{sup +}. Optimal migration pathways were determined using the climbing image nudged elastic band and directed dimer methods. Our calculations indicate that the rate-limiting barrier for VN{sub N}{sup +} migration will be reduced by 0.58 eV by interplay with H{sup +}, which will enhance migration by more than an order of magnitude at typical GaN growth temperatures.
Authors:
;
Publication Date:
OSTI Identifier:
973647
Report Number(s):
SAND2005-4265J
Journal ID: ISSN 0003-6951; APPLAB; TRN: US201006%%1041
DOE Contract Number:
AC04-94AL85000
Resource Type:
Journal Article
Resource Relation:
Journal Name: Proposed for publication in Applied Physics Letters.; Journal Volume: 87; Journal Issue: 20
Research Org:
Sandia National Laboratories
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; DIFFUSION; DIMERS; FUNCTIONALS