Application of the bond valence method in the non-isovalent semiconductor alloy (GaN)_1–x (ZnO)_x

Journal Article · Thu Sep 29 00:00:00 EDT 2016 · Modelling and Simulation in Materials Science and Engineering

DOI:https://doi.org/10.1088/0965-0393/24/7/075014· OSTI ID:1422206

Liu, Jian ^[1]

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1. Stony Brook Univ., Stony Brook, NY (United States)

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.

• Research Organization: Research Foundation for the State University of New York, Stony Brook, NY (United States)
• Sponsoring Organization: USDOE
• Grant/Contract Number: FG02-08ER46550; AC02-98CH10886
• OSTI ID: 1422206
• Alternate ID(s): OSTI ID: 1327082
• Journal Information: Modelling and Simulation in Materials Science and Engineering, Vol. 24, Issue 7; ISSN 0965-0393
• Publisher: IOP Publishing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
bond valence method
non-isovalent semiconductor alloy
short-range order