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Relative Abundance of Z2 Topological Order in Exfoliable Two-Dimensional Insu...
Quantum spin Hall insulators (QSHIs) make up a class of two-dimensional materials with a finite electronic band gap in the bulk and gapless helical edge states. Some of the... -
Symmetry-based computational search for novel binary and ternary 2D materials
We present a symmetry-based exhaustive approach to explore the structural and compositional richness of two-dimensional materials. We use a combinatorial engine' that constructs... -
Four- and twelve-band low-energy symmetric Hamiltonians and Hubbard parameter...
A computationally efficient workflow for obtaining low-energy tight-binding Hamiltonians for twisted bilayer graphene, obeying both crystal and time-reversal symmetries is... -
2‐D materials for ultrascaled field-effect transistors: one hundred candidate...
Due to their remarkable properties, single-layer 2-D materials appear as excellent candidates to extend Moore’s scaling law beyond the currently manufactured silicon FinFETs.... -
Valley-Engineering Mobilities in Two-Dimensional Materials
Two-dimensional materials are emerging as a promising platform for ultrathin channels in field-effect transistors. To this aim, novel high-mobility semiconductors need to be... -
Magnetic exchange interactions in monolayer CrI₃ from many-body wavefunction ...
The marked interplay between the crystalline, electronic, and magnetic structure of atomically thin magnets has been regarded as the key feature for designing next-generation... -
Valley-Engineering Mobilities in Two-Dimensional Materials
Two-dimensional materials are emerging as a promising platform for ultrathin channels in field-effect transistors. To this aim, novel high-mobility semiconductors need to be... -
Profiling novel high-conductivity 2D semiconductors
When complex mechanisms are involved, pinpointing high-performance materials within large databases is a major challenge in materials discovery. We focus here on phonon-limited... -
Controlling the quantum spin Hall edge states in two-dimensional transition m...
Two-dimensional transition metal dichalcogenides (TMDs) of Mo and W in their 1T′ crystalline phase host the quantum spin Hall (QSH) insulator phase. We address the electronic... -
High throughput inverse design and Bayesian optimization of functionalities: ...
The development of spintronic devices demands the existence of materials with some kind of spin splitting (SS). In this work, we have built a database of ab initio calculated SS... -
General invariance and equilibrium conditions for lattice dynamics in 1D, 2D,...
The long-wavelength behavior of vibrational modes plays a central role in carrier transport, phonon-assisted optical properties, superconductivity, and thermomechanical and... -
Prediction of phonon-mediated superconductivity with high critical temperatur...
Two-dimensional superconductors attract great interest both for their fundamental physics and for their potential applications, especially in the rapidly growing field of... -
Relative abundance of Z2 topological order in exfoliable two-dimensional insu...
Quantum spin Hall insulators (QSHIs) make up a class of two-dimensional materials with a finite electronic band gap in the bulk and gapless helical edge states. Some of the... -
Long-range electrostatic contribution to the electron-phonon couplings and mo...
Charge transport plays a crucial role in manifold potential applications of two-dimensional materials, including field effect transistors, solar cells, and transparent... -
Interspecies exciton interactions lead to enhanced nonlinearity of dipolar ex...
Nonlinear interactions between excitons strongly coupled to light are key for accessing quantum many-body phenomena in polariton systems. Atomically-thin two-dimensional... -
Crack path selection in 2D crystals
Even though fracture in solids can be rationalized in continuum mechanics, local processes such as the path selection and the formation of facets and kinks along the crack edges... -
Phonon self-energy corrections: To screen, or not to screen
First-principles calculations of phonons are often based on the adiabatic approximation, and Brillouin-zone samplings that might not always be sufficient to capture the... -
Non-equilibrium nature of fracture determines the crack path
Local processes during fracture, such as the selection of crack paths and the formation of facets and kinks along the paths, are non-equilibrium and discrete in nature and... -
High-throughput calculation of interlayer van der Waals force validated with ...
Interlayer binding strength is an important property of two-dimensional (2D) materials in various occasions including exfoliation and heterostructure construction. Though there... -
Phonon self-energy corrections: To screen, or not to screen
First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouin-zone samplings that might not always be sufficient to capture the...
