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Transport signatures of temperature-induced chemical potential shift and Lifs...
Temperature-induced Lifshitz transitions have been identified in several materials. Their chemical potential shows a substantial shift with changing temperature. The common... -
Two-dimensional materials from high-throughput computational exfoliation of ...
Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozens of 2D materials have... -
The role of metal adatoms in a surface-assisted cyclodehydrogenation reaction...
Dehydrogenation reactions are key steps in many metal-catalyzed chemical processes and in the on-surface synthesis of atomically precise nanomaterials. The principal role of the... -
Magnetoresistance from Fermi surface topology
In this work, we investigate the transverse magnetoresistance of materials by combining the Fermi surfaces calculated from first principles with the Boltzmann transport theory... -
Machine learning for metallurgy V: A neural-network potential for zirconium d...
The mechanical performance—including deformation, fracture, and radiation damage—of zirconium is determined at the atomic scale. With Zr and its alloys extensively used in the... -
Thermomechanical properties of honeycomb lattices from internal-coordinates p...
Lattice dynamics in low-dimensional materials and, in particular, the quadratic behaviour of the flexural acoustic modes play a fundamental role in their thermomechanical and... -
Simulating the ghost: quantum dynamics of the solvated electron
The nature of the bulk hydrated electron has been a challenge for both experiment and theory due to its short lifetime and high reactivity, and the need for a high-level of... -
Modeling the Ga/As binary system across temperatures and compositions from fi...
Materials composed of elements from the third and fifth columns of the periodic table display a very rich behavior, with the phase diagram usually containing a metallic liquid... -
Flat bands with fragile topology through superlattice engineering on single-l...
'Magic'-angle twisted bilayer graphene has received a lot of interest due to its flat bands with potentially non-trivial topology that lead to intricate correlated phases. A... -
Two-dimensional materials from high-throughput computational exfoliation of ...
Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozens of 2D materials have... -
Electron and Hole Polarons at the BiVO4–Water Interface
We determine the transition levels of electron and hole polarons at the BiVO4–water interface through thermodynamic integration within a hybrid functional scheme, thereby... -
A Standard Solid State Pseudopotentials (SSSP) library optimized for precisio...
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,... -
Energetics of the coupled electronic–structural transition in the rare-earth ...
Rare-earth nickelates exhibit a metal–insulator transition accompanied by a structural distortion that breaks the symmetry between formerly equivalent Ni sites. The quantitative... -
Efficient Kr/Xe separation from triangular g-C3N4 nanopores: density-function...
Poly(triazine imide) or PTI is a promising material for molecular sieving membranes, thanks to its atom-thick ordered lattice with an extremely high density (1.6 × 10^14... -
Thermomechanical properties of honeycomb lattices from internal-coordinates p...
Lattice dynamics in low-dimensional materials and, in particular, the quadratic behaviour of the flexural acoustic modes play a fundamental role in their thermomechanical... -
Even–odd conductance effect in graphene nanoribbons induced by edge functiona...
We theoretically investigate the electron transport in armchair and zigzag graphene nanoribbons (GNRs) chemically functionalized with p-polyphenyl and polyacene groups of... -
Oxygen evolution at the BiVO₄-water interface: mechanism of the water dehydro...
We study the water dehydrogenation reaction at the BiVO₄(010)-water interface by combining nudged-elastic-band calculations and electronic structure calculations at the hybrid... -
Reaction-based machine learning representations for predicting the enantiosel...
Hundreds of catalytic methods are developed each year to meet the demand for high-purity chiral compounds. The computational design of enantioselective organocatalysts remains a... -
Predicting hot-electron free energies from ground-state data
Machine-learning potentials are usually trained on the ground-state, Born-Oppenheimer energy surface, which depends exclusively on the atomic positions and not on the simulation... -
First-principles predictions of Hall and drift mobilities in semiconductors
Carrier mobility is one of the defining properties of semiconductors. Significant progress on parameter-free calculations of carrier mobilities in real materials has been made...