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Surface segregation in high-entropy alloys from alchemical machine learning: ...
High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently,... -
Low-index mesoscopic surface reconstructions of Au surfaces using Bayesian fo...
Metal surfaces have long been known to reconstruct, significantly influencing their structural and catalytic properties. Many key mechanistic aspects of these subtle... -
Probing the Mott-insulating behavior of Ba₂MgReO₆ with DFT+DMFT
We investigate the interplay of spin-orbit coupling, electronic correlations, and lattice distortions in the 5d¹ double perovskite Ba₂MgReO₆. Combining density-functional theory... -
Single in-situ interface characterization composed of niobium and a selective...
With increasing interest in Majorana physics for possible quantum bit applications, a large interest has been developed to understand the properties of the interface between a... -
Sterically selective [3+3] cycloaromatization in the on-surface synthesis of ...
Surface-catalyzed reactions have been used to synthesize carbon nanomaterials with atomically pre-defined structures. The recent discovery of a gold surface-catalyzed [3+3]... -
On‐surface synthesis of edge‐extended zigzag graphene nanoribbons
In this record we provide the data to support our recent finding on the synthesis of edge-extended zigzag graphene nanoribbons. Graphene nanoribbons (GNRs) have gained... -
Massively parallel implementation of gradients within the Random Phase Approx...
The Random-Phase approximation (RPA) provides an appealing framework for semi-local density functional theory. In its current formulation, it is cost-effective and has a better... -
Massively parallel implementation of gradients within the Random Phase Approx...
The Random-Phase approximation (RPA) provides an appealing framework for semi-local density functional theory. In its current formulation, it is cost-effective and has a better... -
Surface-symmetry-driven Dzyaloshinskii-Moriya interaction and canted ferrimag...
Antiferromagnets are normally thought of as materials with compensated magnetic sublattices. This adds to their technological advantages but complicates readout of the... -
Machine learning-accelerated discovery of A₂BC₂ ternary electrides with diver...
This study combines machine learning (ML) and high-throughput calculations to uncover new ternary electrides in the A₂BC₂ family of compounds with the P4/mbm space group.... -
Experimental data and optimised coordinates to the publication Geometrical Be...
Experimental and DFT optimised coordinates were deposited. -
Range-separated hybrid functionals for accurate prediction of band gaps of ex...
In this work, we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set of semiconducting and insulating materials and... -
Single in-situ interface characterization composed of niobium and a selective...
With increasing interest in Majorana physics for possible quantum bit applications, a large interest has been developed to understand the properties of the interface between a... -
Oxygen reduction reaction on single-atom catalysts from density functional th...
We present a density functional theory study of the oxygen reduction reaction (ORR) on a single atom catalyst embedded in graphene, namely, TM-N₄-C (TM = Fe and Co), using the... -
Electronic and optical properties of the hydrogen boride sheet from the many-...
We study the electronic and optical properties of the hydrogen boride sheet by using the many-body perturbation theory with the perturbative GW (G₀W₀) approximation. It was... -
Pd-doping of Bi₂Te₃ and superconductivity of Pd(Bi,Te)<sub>x</sub> from densi...
Materials that can host Majorana zero modes gained a lot of attention in recent years due to the possibility to engineer topologically protected quantum computing platforms.... -
Pd-doping of Bi₂Te₃ and superconductivity of Pd(Bi,Te)<sub>x</sub> from densi...
Materials that can host Majorana zero modes gained a lot of attention in recent years due to the possibility to engineer topologically protected quantum computing platforms.... -
Understanding the Behavior of Fully Non-Toxic Polypyrrole-Gelatin and Polypyr...
Smart and soft electroactive polymer actuators as building blocks for soft robotics have many beneficial properties that could make them useful in future biomimetic and... -
Model structures of the Si(100)-SiO₂ interface
The record contains model structures of the Si(100)-SiO₂ interface with disordered and crystalline oxides. The models have been purposely designed in order to match a large... -
Entanglement between a muon spin and I>1/2 nuclear spins
We report on the first example of quantum coherence between the spins of muons and quadrupolar nuclei. We observe this effect in vanadium intermetallic compounds which adopt the...