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41 papers · 1 filter
TBHubbard: tight-binding and extended Hubbard model database for metal-organic frameworks
Pamela C. Carvalho, Federico Zipoli, Alan C. Duriez +5
Metal-organic frameworks (MOFs) are porous materials composed of metal ions and organic linkers. Due to their chemical diversity, MOFs can support a broad range of applications in…
Formulation Graphs for Mapping Structure-Composition of Battery Electrolytes to Device Performance
Vidushi Sharma, Maxwell Giammona, Dmitry Zubarev +5
Advanced computational methods are being actively sought for addressing the challenges associated with discovery and development of new combinatorial material such as formulations.…
Electronic structure of bulk manganese oxide and nickel oxide from coupled cluster theory
Yang Gao, Qiming Sun, Jason M. Yu +5
We describe the ground- and excited-state electronic structure of bulk MnO and NiO, two prototypical correlated electron materials, using coupled cluster theory with single and dou…
Direct comparison of many-body methods for realistic electronic Hamiltonians
Kiel T. Williams, Yuan Yao, Jia Li +22
A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good…
Current-Induced magnetization switching by the high spin Hall conductivity -W
Wei-Bang Liao, Tian-Yue Chen, Yari Ferrante +2
The spin Hall effect originating from 5d heavy transition metal thin films such as Pt, Ta, and W is able to generate efficient spin-orbit torques that can switch adjacent magnetic…
Localized Triggering of the Insulator-Metal Transition in VO2 using a Single Carbon Nanotube
Stephanie M. Bohaichuk, Miguel Muñoz Rojo, Gregory Pitner +8
Vanadium dioxide (VO2) has been widely studied for its rich physics and potential applications, undergoing a prominent insulator-metal transition (IMT) near room temperature. The t…