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

作　　者：Yabei Wu Peihong Zhang Wenqing Zhang 

机构地区：[1]Department of Materials Science and Engineering and Guangdong Provincial Key Lab for Computational Science and Materials Design,Southern University of Science and Technology,Shenzhen,Guangdong,China [2]Department of Physics,University at Buffalo,State University of New York,Buffalo,NY,USA

出　　处：《npj Computational Materials》2024年第1期1408-1413,共6页计算材料学(英文)

基　　金：the National Natural Science Foundation of China(No.12104207);Guangdong Provincial Key Laboratory of Computational Science and Material Design(2019B030301001);W.Z.also acknowledges support from the Guangdong Innovation Research Team Project(2017ZT07C062);the computational support provided by the Center for Computational Science and Engineering at Southern University of Science and Technology.

摘　　要：Tungsten-bronze-type material Ba_(6-3x)RE_(8+2x)Ti_(18)O_(54),(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-bronzetype 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.

关 键 词：MICROWAVE DIELECTRIC prediction 

分 类 号：TB3[一般工业技术—材料科学与工程]