8 papers · 1 filter
Optical Anisotropy and Phase Matching in Non-Centrosymmetric Perovskite Oxides from DFT+U and DFT+U+V Functionals
Mohamed S. M. M. Ali, Ismaila Dabo
Optical anisotropy underpins the operation and performance of a broad range of photonic and quantum technologies. In this work, we critically examine the accuracy of density functi…
Thermodynamic stabilization and electronic effects of oxygen vacancies at BiFeO neutral ferroelectric domain walls
Guo-Dong Zhao, Ismaila Dabo, Long-Qing Chen
Enhanced conductivity at ferroelectric domain walls in BiFeO has been widely observed, yet the microscopic origins of this effect, including electronic contributions from domai…
Chemically-Disordered Transparent Conductive Perovskites with High Crystalline Fidelity
Saeed S. I. Almishal, Pat Kezer, Yasuyuki Iwabuchi +16
This manuscript presents a working model linking chemical disorder and transport properties in correlated-electron perovskites with high-entropy formulations and a framework to act…
Thermodynamic Theory of Linear Optical and Electro-Optic Properties of Ferroelectrics
Aiden Ross, Mohamed S. M. M. Ali, Akash Saha +4
Ferroelectric materials underlie key optical technologies in optical communications, integrated optics and quantum computing. Yet, there is a lack of a consistent thermodynamic fra…
Atomistic understanding of hydrogen coverage on RuO2(110) surface under electrochemical conditions from ab initio statistical thermodynamics
Lei Zhang, Jan Kloppenburg, Chia-Yi Lin +6
Understanding the dehydrogenation of transition metal oxide surfaces under electrochemical potential is critical to the control of important chemical processes such as the oxygen e…
Performance of Exchange-Correlation Approximations to Density-Functional Theory for Rare-earth Oxides
Mary Kathleen Caucci, Jacob T. Sivak, Saeed S. I. Almishal +4
Rare-earth oxides (REOs) are an important class of materials owing to their unique properties, including high ionic conductivities, large dielectric constants, and elevated melting…