Phase Stability and Electronic Behavior in (Mg,Zn,Cu,Co,Ni)O High-Entropy Oxides

High-entropy oxides (HEOs) have emerged as a new class of materials stabilized by configurational entropy, exhibiting pronounced chemical disorder and tunable functional properties. Despite their promise, the thermodynamic origins of phase stability and the impact of compositional disorder on electronic properties remain poorly understood. In this study, we investigate the structure, thermodynamics, and electronic properties of HEO systems such as (Mg,Zn,Cu,Co,Ni)O and related compositions. Using first-principles density functional theory calculations, we explore how local variations in cation chemistry and atomic arrangement influence alloy stability and electronic structure. These findings contribute to a broader understanding of structure–property relationships in high-entropy materials.