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

TL;DR

This study applies the bond valence method to the non-isovalent alloy (GaN)$_{1-x}$(ZnO)$_x$, integrating it with computational techniques to analyze atomic interactions, short-range order, and potential modeling.

Contribution

It introduces a novel application of the bond valence method combined with Monte Carlo and DFT-based models for this alloy system.

Findings

Bond-length distributions and bond-angle variations predicted.

Correlation between bond valence and bond stiffness established.

Bond valence concept extended to atomistic potential modeling.

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.