1,159 datasets found

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...

A high-fidelity neural network-based force field (NN-F³) is developed to cover the space of strain states up to material failure and the non-equilibrium, intermediate nature of...

A high-fidelity neural network-based force field (NN-F³) is developed to cover the space of strain states up to material failure and the non-equilibrium, intermediate nature of...

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...

High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently,...

High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently,...

Simulations of condensed matter systems at the hybrid density functional theory (DFT) level pose significant computational challenges. The elevated costs arise from the...

In this paper, we proposed a model coupling the lattice Boltzmann and the phase field methods with anisotropic effects is proposed, which is used to numerically describe the...

We calculate the screened electron-electron interaction for the charge-disproportionated insulator CaFeO₃ using the constrained random-phase approximation (cRPA). While in many...

Compliance with good research data management practices means trust in the integrity of the data, and it is achievable by a full control of the data gathering process. In this...

Lithium ortho-thiophosphate (Li₃PS₄) has emerged as a promising candidate for solid-state-electrolyte batteries, thanks to its highly conductive phases, cheap components, and...

Polymers are candidate materials for a wide range of sustainability applications such as carbon capture and energy storage. However, computational polymer discovery lacks...

Lithium ortho-thiophosphate (Li₃PS₄) has emerged as a promising candidate for solid-state-electrolyte batteries, thanks to its highly conductive phases, cheap components, and...

Polymers are candidate materials for a wide range of sustainability applications such as carbon capture and energy storage. However, computational polymer discovery lacks...

Metal surfaces have long been known to reconstruct, significantly influencing their structural and catalytic properties. Many key mechanistic aspects of these subtle...

On-surface synthesis relies on carefully designed molecular precursors that are thermally activated to afford desired, covalently coupled architectures. In a recent publication,...

Dynamical perturbations modify the states of classical systems in surprising ways and give rise to important applications in science and technology. For example, Floquet...

The phase change compound Ge₂Sb₂Te₅ (GST225) is exploited in advanced non-volatile electronic memories and in neuromorphic devices which both rely on a fast and reversible...

The phase change compound Ge₂Sb₂Te₅ (GST225) is exploited in advanced non-volatile electronic memories and in neuromorphic devices which both rely on a fast and reversible...

We investigate the interplay of spin-orbit coupling, electronic correlations, and lattice distortions in the 5d¹ double perovskite Ba₂MgReO₆. Combining density-functional theory...