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.
Abstract (translated by Google)
URL
https://arxiv.org/abs/1509.04678