Advancing first-principles dielectric property prediction of complex microwave materials: an elemental-unit decomposition approach

Tungsten-bronze-type material Ba6-3xRE8+2xTi18O54, (RE = rare earth elements) is an important microwave dielectric that has shown great promises for future miniaturization of microwave devices because of its high dielectric constant, low loss, and tunabilities, and there is still much room for improvement. With their proven predictive power, first-principles calculations may greatly help accelerate materials optimization by reducing or eliminating the expensive and time-consuming experimental trial-and-error process. However, microwave dielectrics such as the tungsten-bronze-type materials are rather complex systems with unit cells containing hundreds or thousands of atoms, making ab initio calculations prohibitively expensive. In this work, we propose an elemental-unit decomposition (EUD) technique that can drastically reduce the computational effort of predicting the properties of complex microwave dielectrics and demonstrate its accuracy and efficiency. Our approach facilitates first-principles prediction and design of complex microwave dielectric materials that would otherwise be extremely difficult.