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Resolving Discrepancies in Calculations of Mechanical Properties of CH\textsubscript{3}NH\textsubscript{3}PbI\textsubscript{3} Perovskites
Kuntal Talit, David A. Strubbe
The mechanical properties of hybrid perovskite materials are important for device flexibility, resistance to fracture, epitaxial growth, surface energetics of quantum dots, and ind…
Low-energy nine-layer rhombohedral stacking of transition metal dichalcogenides
Rijan Karkee, David A. Strubbe
Transition-metal dichalcogenides (TMDs) show unique physical, optical, and electronic properties. The known phases of TMDs are 2H and 3R in bulk form, 1T and associated reconstruct…
Quantifying Hidden Symmetry in the Tetragonal CHNHPbI Perovskite
Kuntal Talit, David A. Strubbe
The assignment of an exact space group to the tetragonal CHNHPbI perovskite structure is experimentally challenging and controversial in the literature. Average orienta…
Spin-flip Bethe-Salpeter equation approach for ground and excited states of open-shell molecules and defects in solids
Bradford A. Barker, David A. Strubbe
Open-shell systems such as magnetic molecules or defects with a triplet ground state are challenging to describe in electronic structure methods, but are of great interest for quan…