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arXiv · 1509.04678

Application of bond valence method in the non-isovalent semiconductor alloy (GaN)$_{1-x}$(ZnO)$_x$

Jian Liu
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Abstract

This paper studies the bond valence method (BVM) and its application in the non-isovalent semiconductor alloy (GaN)$_{\rm{1-x}}$(ZnO)$_{\rm{x}}$. 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. Finally the concept of bond valence is extended into the modelling of an atomistic potential.

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Jian Liu. 2015-12-28. Application of bond valence method in the non-isovalent semiconductor alloy (GaN)$_{1-x}$(ZnO)$_x$. https://doi.org/10.1088/0965-0393%2F24%2F7%2F075014

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