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Title: Application of the bond valence method in the non-isovalent semiconductor alloy (GaN) 1–x (ZnO) x

This paper studies the bond valence method (BVM) and its application in the non-isovalent semiconductor alloy (GaN) 1-x(ZnO) x. Particular attention is paid to the role of short-range order (SRO). A physical interpretation based on atomic orbital interaction is proposed and examined by density-functional theory (DFT) calculations. Combining BVM with Monte-Carlo simulations and a DFT-based cluster expansion model, bond-length distributions and bond-angle variations are predicted. The correlation between bond valence and bond stiffness is also revealed. Lastly the concept of bond valence is extended into the modelling of an atomistic potential.
Authors:
 [1]
  1. Stony Brook Univ., Stony Brook, NY (United States)
Publication Date:
Grant/Contract Number:
FG02-08ER46550; AC02-98CH10886
Type:
Accepted Manuscript
Journal Name:
Modelling and Simulation in Materials Science and Engineering
Additional Journal Information:
Journal Volume: 24; Journal Issue: 7; Journal ID: ISSN 0965-0393
Publisher:
IOP Publishing
Research Org:
Research Foundation for the State University of New York, Stony Brook, NY (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; bond valence method; non-isovalent semiconductor alloy; short-range order
OSTI Identifier:
1422206
Alternate Identifier(s):
OSTI ID: 1327082