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

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). The theoretical standing of the BVM is examined by density-functional theory (DFT) calculations. Combining the BVM with Monte-Carlo simulations and a DFT-based cluster expansion model, bond-length distributions and bond-angle variations are predicted. The connection between bond valence and bond stiffness is also discussed. Finally the BVM is extended to the modelling of an interatomic potential. (paper)