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On the sign of the linear magnetoelectric coefficient in Cr₂O₃
We establish the sign of the linear magnetoelectric (ME) coefficient, α, in chromia, Cr₂O₃. Cr₂O₃ is the prototypical linear ME material, in which an electric (magnetic) field... -
Phonon promoted charge density wave in topological kagome metal ScV₆Sn₆
Charge density wave (CDW) orders in vanadium-based kagome metals have recently received tremendous attention, yet their origin remains a topic of debate. The discovery of... -
On-surface cyclization of vinyl groups on poly-para-phenylene involving an un...
On-surface synthesis relies on carefully designed molecular precursors that are thermally activated to afford desired, covalently coupled architectures. In a recent publication,... -
Retrained Models and Scripts for Aluminum at 298K and 933K
Retrained Models and Scripts for Aluminum at 298K and 933K Authors - Fiedler, Lenz (HZDR/CASUS) - Cangi, Attila (HZDR/CASUS) Affiliations: HZDR - Helmholtz-Zentrum... -
Kapitza stabilization of quantum critical order
Dynamical perturbations modify the states of classical systems in surprising ways and give rise to important applications in science and technology. For example, Floquet... -
Searching for the thinnest metallic wire
One-dimensional materials have gained much attention in the last decades: from carbon nanotubes to ultrathin nanowires, to few-atom atomic chains, these can all display unique... -
Depth-dependent time reversal symmetry breaking response in the charge-ordere...
The AV₃Sb₅ kagome superconductors series are of intense interest due to their diverse and intricate properties. The breaking of time-reversal symmetry (TRS) in the normal state... -
Searching for the thinnest metallic wire
One-dimensional materials have gained much attention in the last decades: from carbon nanotubes to ultrathin nanowires, to few-atom atomic chains, these can all display unique... -
Microscopic nature of the charge-density wave in the kagome superconductor Rb...
The recently discovered vanadium-based Kagome metals AV₃Sb₅ (A = K, Rb, Cs) undergo a unique phase transition into charge-density wave (CDW) order which precedes both... -
Data for Three-Coordinate Nickel and Metal-Metal Interactions in a Heterometa...
Experimental and computational data supporting the publication "Three-Coordinate Nickel and Metal-Metal Interactions in a Heterometallic Iron-Sulfur Cluster", published February... -
On-site and inter-site Hubbard corrections in magnetic monolayers: The case o...
Hubbard-corrected density-functional theory has proven to be successful in addressing self-interaction errors in 3D magnetic materials. However, the effectiveness of this... -
Data publication: Electron-phonon coupling in transition metals beyond Wang's...
All input files and scripts to setup calculations in abinit. Also all output files that were used to generate the figures and tables. -
How to verify the precision of density-functional-theory implementations via ...
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter... -
On-surface interchain coupling and skeletal rearrangement of indenofluorene p...
On-surface synthesis serves as a powerful approach to construct π-conjugated carbon nanostructures that are not accessible by conventional wet chemistry. Nevertheless, this... -
A complementary screening for quantum spin Hall insulators in 2D exfoliable m...
Quantum spin Hall insulators (QSHIs) are a class of topological materials that has been extensively studied during the past decade. One of their distinctive features is the... -
Solute strengthening of prism edge dislocations in Mg alloys
The poor ductility of hcp Mg is attributed to the low activity of non-basal slip systems and so activation of prismatic slip can aid ductility in rolled sheets by providing... -
Water and Cu⁺ synergy in selective CO₂ hydrogenation to methanol over Cu/MgO ...
The CO₂ hydrogenation reaction to produce methanol holds great significance as it contributes to achieving a CO₂-neutral economy. Previous research identified isolated Cu⁺... -
Replication data of C4 group for: "Interplay of Polarity and Confinement in A...
In this dataset, all simulation data are listed. That includes all geometry optimizations, single-point calculations, and IBO calculations. Furthermore, thermal corrections for... -
Data for [(.eta.6-Cymene)(3-(pyrid-2-yl)-1,2,4,5-tetrazine)chlororuthenium(II...
The bidentate ligand 3-(pyrid-2-yl)-1,2,4,5-tetrazines (TzPy) coordinates in the complex [CyRuCl(TzPy)]PF6 [1]+ (Cy =.eta.6-p-cymene). The DFT data, NMR, Kinetics,... -
TD-DFT for PZX-tolan and Geometry optimization for Radicals
This dataset contains (TD-)DFT calculations for a series of N-Tolanyl-phenochalcogenazines PZX in neutral and radical form with two different geometries. For the radicals, only...