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High-throughput computation of electric polarization in solids via Berry flux diagonalization
Abigail N. Poteshman, Francesco Ricci, Jeffrey B. Neaton
Electric polarization in the absence of an externally applied electric field is a key property of polar materials, but the standard interpolation-based ab initio approach to comput…
Automated Workflow for Non-Empirical Wannier-Localized Optimal Tuning of Range-Separated Hybrid Functionals
Stephen E. Gant, Francesco Ricci, Guy Ohad +3
We introduce an automated workflow for generating non-empirical Wannier-localized optimally-tuned screened range-separated hybrid (WOT-SRSH) functionals. WOT-SRSH functionals have…
Real-Space Quantification of Exciton Localization in Acene Crystals Using Wannier Function Decomposition
Zui Tao, Jonah B. Haber, Jeffrey B. Neaton
We introduce the Wannier function decomposition of excitons (WFDX) method to quantify exciton localization in solids within the ab initio Bethe-Salpeter equation framework. By deco…
Tunable electronic energy level alignment and exciton diversity in organic-inorganic van der Waals heterostructures
Aurélie Champagne, Olugbenga Adeniran, Jonah B. Haber +3
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most…
Electronic origin of delicate antiferromagnetism in FeNbS
Wenxin Li, Jonathan T. Reichanadter, Shan Wu +16
Among the family of intercalated transition-metal dichalcogenides (TMDs), FeNbS is found to possess unique current-induced resistive switching behaviors, tunable antiferr…
Electron-magnon coupling at the interface of a "twin-twisted" antiferromagnet
Yue Sun, Fanhao Meng, Sijia Ke +9
We identify a "twin-twist" angle in orthorhombic two-dimensional magnets that maximizes interlayer orbital overlap and enables strong interfacial coupling. Focusing on the van der…