First‐Principles Study of Structural, Elastic, and Piezoelectric Properties of Wurtzite Superlattice ScxAl1−xN, ScxGa1−xN, and ScxIn1−xN Alloys

This study investigates the structural, elastic, and piezoelectric properties of wurtzite ScxAl1−xN, ScxGa1−xN, and ScxIn1−xN alloys through first‐principles density functional theory (DFT) calculations using ABINIT. These materials exhibit promising characteristics for applications in energy‐efficient high‐power switching devices, high‐electron‐mobility transistors, piezoelectric actuators, acoustic sensors, and optomechanical systems. Ordered superlattice configurations are employed to model the alloy compositions at 25% and 50% Sc content, providing insights into local bonding environments and compositional trends. Structural parameters including lattice constants are determined using DFT‐based geometric optimization. Elastic and compliance matrices are derived through a stress–strain approach, while piezoelectric coefficients are calculated via the Berry Phase method under varying strain conditions. The composition‐dependent variations in these properties are analyzed using quadratic interpolation, demonstrating strong nonlinearity validated against experimental and computational literature. The findings highlight the alloys’ potential for strain engineering and material optimization, supporting the development of tailored devices for advanced electronic and piezoelectric applications.