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

Abstract

This paper studies the bond valence method (BVM) and its application in the non-isovalent semiconductor alloy (GaN)${}_{1-\mathrm{x}}$(ZnO)${}_{\mathrm{x}}$. 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.