Application of the bond valence method in the non-isovalent semiconductor alloy (GaN)1–x (ZnO)x
Journal Article
·
· Modelling and Simulation in Materials Science and Engineering
- 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 PublishingCopyright Statement
- Country of Publication:
- United States
- Language:
- English
Cited by: 5 works
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