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Experimental data and optimised coordinates to the publication Geometrical Be...
Experimental and DFT optimised coordinates were deposited. -
Density of states of full and inverse Heusler magnetic alloys
The provided AiiDA database contains magnetic electronic structure calculations from a selection of full (L2₁) and inverse (XA) Heusler alloys. The examined crystal structures... -
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... -
DFT calculations of the electronic structure of CoPt in L1₁ and A1 structures
Spintronics applications for high-density non-volatile memories require simultaneous optimization of the perpendicular magnetic anisotropy (PMA) and current-induced... -
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... -
Polaron hopping through piecewise-linear functionals
We use piecewise-linear functionals to study the polaron energy landscape and hopping rates in 𝜷-Ga₂O₃, which we adopt as an example of an anisotropic material hosting multiple... -
A new dataset of 415k stable and metastable materials calculated with the PBE...
In the past decade we have witnessed the appearance of large databases of calculated material properties. These are most often obtained with the Perdew-Burke-Ernzerhof (PBE)... -
A new dataset of 175k stable and metastable materials calculated with the PBE...
In the past decade we have witnessed the appearance of large databases of calculated material properties. These are most often obtained with the Perdew-Burke-Ernzerhof (PBE)... -
Gap opening in double-sided highly hydrogenated free-standing graphene
Conversion of graphene into pure free-standing graphane — where each C atom is sp³ bound to a hydrogen atom — has not been achieved so far, in spite of numerous experimental... -
Bright Electroluminescence from Single Graphene Nanoribbon Junctions
This record refers to a study on the electroluminescence of individual GNRs suspended between the tip of a scanning tunneling microscope (STM) and a Au(111) substrate. Emission... -
Two-component density functional theory study of quantized muons in solids
The quantum effect of light nuclei in materials is usually considered as lattice vibration and zero-point motion (ZPM) from an ab initio perspective. Here we start from... -
Learning local equivariant representations for large-scale atomistic dynamics
A simultaneously accurate and computationally efficient parametrization of the energy and atomic forces of molecules and materials is a long-standing goal in the natural... -
Quantum Mechanical Static Dipole Polarizabilities in the QM7b and AlphaML Sho...
Dipole polarizabilities (and other molecular properties) computed using linear response coupled cluster theory (LR-CCSD/d-aug-cc-pVDZ) and hybrid density functional theory...