2 papers
cond-mat.mtrl-sci2022
Ab initio study of proton-exchanged LiNbO3(I): Structural, thermodynamic, dielectric, and optical properties
Lingyuan Gao, Robert B. Wexler, Ruixiang Fei +1
Using first principles calculations, we study the ground-state structure of bulk proton-exchanged lithium niobate, which is also called hydrogen niobate and is widely used in waveg…
cond-mat.mtrl-sci2019
Sr-induced dipole scatter in BST: Insights from MD simulations using a transferable bond valence-based interatomic potential
Robert B. Wexler, Yubo Qi, Andrew M. Rappe
In order to design next-generation ferroelectrics, a microscopic understanding of their macroscopic properties is critical. One means to achieving an atomistic description of ferro…