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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... -
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... -
Guidelines for accurate and efficient calculations of mobilities in two-dimen...
Emerging two-dimensional (2D) materials bring unprecedented opportunities for electronic applications. The design of high-performance devices requires an accurate prediction of... -
Guidelines for accurate and efficient calculations of mobilities in two-dimen...
Emerging two-dimensional (2D) materials bring unprecedented opportunities for electronic applications. The design of high-performance devices requires an accurate prediction of... -
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... -
Relaxed thin film structures of one, two, and three magnetic 3d transition me...
The uploaded data set contains setups of all 6660 possible combinations of up to three atomic layers of 3d transition metals on six different FCC noble-metal substrates. The... -
Substrate-aware computational design of two-dimensional materials
Two-dimensional (2D) materials have attracted considerable attention due to their remarkable electronic, mechanical and optical properties, making them prime candidates for... -
Non-equilibrium nature of fracture determines the crack path
A high-fidelity neural network-based force field (NN-F³) is developed to cover the space of strain states up to material failure and the non-equilibrium, intermediate nature of... -
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... -
Non-equilibrium nature of fracture determines the crack path
A high-fidelity neural network-based force field (NN-F³) is developed to cover the space of strain states up to material failure and the non-equilibrium, intermediate nature of... -
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... -
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... -
Deterministic grayscale nanotopography to engineer mobilities in strained MoS...
Field-effect transistors (FETs) based on two-dimensional materials (2DMs) with atomically thin channels have emerged as a promising platform for beyond-silicon electronics.... -
High-throughput calculations of spin Hall conductivity in non-magnetic 2D mat...
Spin Hall effect (SHE) in two-dimensional (2D) materials is promising to effectively manipulate spin angular momentum and identify topological properties. In this work, we... -
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... -
Charge state-dependent symmetry breaking of atomic defects in transition meta...
The functionality of atomic quantum emitters is intrinsically linked to their host lattice coordination. Structural distortions that spontaneously break the lattice symmetry... -
Machine learning enables the discovery of 2D Invar and anti-Invar monolayers
Materials demonstrating positive thermal expansion (PTE) or negative thermal expansion (NTE) are quite common, whereas those exhibiting zero thermal expansion (ZTE) are notably... -
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.... -
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... -
The impact of valley profile on the mobility and Kerr rotation of transition ...
The transport and optical properties of semiconducting transition metal dichalcogenides around room temperature are dictated by electron-phonon scattering mechanisms within a...
