83 citations · 159 across the 6 of their papers we have counts for
6 papers
Aperiodic defects in periodic solids
Robert H. Lavroff, Daniel Kats, Lorenzo Maschio +4
To date, computational methods for modeling defects (vacancies, adsorbates, etc.) rely on periodic supercells in which the defect is far enough from its repeated image such that th…
Probing defects and spin-phonon coupling in CrSBr via resonant Raman scattering
Kierstin Torres, Agnieszka Kuc, Lorenzo Maschio +6
Understanding the stability limitations and defect formation mechanisms in 2D magnets is essential for their utilization in spintronic and memory technologies. Here, we correlate d…
Electrical control of orbital and vibrational interlayer coupling in bi- and trilayer 2H-MoS
Julian Klein, Jakob Wierzbowski, Pedro Soubelet +6
Manipulating electronic interlayer coupling in layered van der Waals (vdW) materials is essential for designing opto-electronic devices. Here, we control vibrational and electronic…
Hybrid-functional electronic structure of multilayer graphene
Marco Campetella, Nguyen Minh Nguyen, Jacopo Baima +3
Multilayer graphene with rhombohedral and Bernal stacking are supposed to be metallic, as predicted by density functional theory calculations using semi-local functionals. However…
Range-separated double-hybrid density-functional theory applied to periodic systems
Giuseppe Sansone, Bartolomeo Civalleri, Denis Usvyat +3
Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order M{ø}ller-Plesset (MP2) perturbation theory fo…
Double-hybrid density-functional theory applied to molecular crystals
Kamal Sharkas, Julien Toulouse, Lorenzo Maschio +1
We test the performance of a number of two- and one-parameter double-hybrid approximations, combining semilocal exchange-correlation density functionals with periodic local second-…