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Band alignment at the CaF2/Si(111) interface through advanced electronic stru...
We determine the band alignment at the CaF2/Si(111) interface through various advanced electronic-structure methods. This interface is experimentally well-studied and serves as... -
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... -
The dynamic diversity and invariance of ab-initio water
Comprehending water dynamics is crucial in various fields such as water desalination, ion separation, electrocatalysis, and biochemical processes. While ab-initio molecular... -
The dynamic diversity and invariance of ab-initio water
Comprehending water dynamics is crucial in various fields such as water desalination, ion separation, electrocatalysis, and biochemical processes. While ab-initio molecular... -
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... -
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... -
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... -
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... -
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... -
JuCLS database of core-level shifts from all-electron density functional theo...
We present the JuCLS (Jülich core-level shifts) database which collects first principles calculations of core-level binding energies and core-level shifts (also known as... -
Density functional perturbation theory for one-dimensional systems: implement...
The electronic and vibrational properties and electron-phonon couplings of one-dimensional materials will be key to many prospective applications in nanotechnology.... -
Crystal-graph attention networks for the prediction of stable materials
Graph neural networks have enjoyed great success in the prediction of material properties for both molecules and crystals. These networks typically use the atomic positions... -
Crystal-graph attention networks for the prediction of stable materials
Graph neural networks have enjoyed great success in the prediction of material properties for both molecules and crystals. These networks typically use the atomic positions... -
Zeo-1: A computational data set of zeolite structures
Fast, empirical potentials are gaining increased popularity in the computational fields of materials science, physics and chemistry. With it, there is a rising demand for... -
Zeo-1: A computational data set of zeolite structures
Fast, empirical potentials are gaining increased popularity in the computational fields of materials science, physics and chemistry. With it, there is a rising demand for... -
Density functional Bogoliubov-de Gennes analysis of superconducting Nb and Nb...
Material-specific calculations based on density functional theory play a major role in understanding and designing the properties of quantum matter. In the field of topological... -
Importance of intersite Hubbard interactions in β-MnO2: A first-principles DF...
We present a first-principles investigation of the structural, electronic, and magnetic properties of pyrolusite (β-MnO2) using conventional and extended Hubbard-corrected... -
Optimizing accuracy and efficacy in data-driven materials discovery for the s...
The production of hydrogen fuels, via water splitting, is of practical relevance for meeting global energy needs and mitigating the environmental consequences of... -
The JuDiT database of impurities embedded into a topological insulator
We present JuDiT (Jülich Database of impurities embedded into a Topological insulator) which collects first principles calculation of impurities embedded into the prototypical... -
The JuDiT database of impurities embedded into a Topological Insulator
We present JuDiT (Jülich Database of impurities embedded into a Topological insulator) which collects first principles calculation of impurities embedded into the prototypical...
