3 papers
cond-mat.mtrl-sci2026
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…
cond-mat.mtrl-sci2025
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…
cond-mat.mtrl-sci2025
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…