57 datasets found

Charge carrier mobilities are critical parameters in halide perovskite solar cells, governing their average carrier velocity under an applied electric field and overall...

Magnetic materials often exhibit complex energy landscapes with multiple local minima, each corresponding to a self-consistent electronic structure solution. Finding the global...

Verification and validation of methods and first-principles software are at the core of computational solid-state physics but are too rarely addressed. We compare four...

Topological Weyl semimetals represent a novel class of quantum materials that exhibit remarkable properties arising from their unique electronic structure. In this work, we...

Summing all Feynman diagrams with quantitative accuracy is a holy grail in theoretical physics. In condensed matter, the lattice vibration (phonon) field couples with the...

Summing all Feynman diagrams with quantitative accuracy is a holy grail in theoretical physics. In condensed matter, the lattice vibration (phonon) field couples with the...

This database contains the reference data used for direct force training of Artificial Neural Network (ANN) interatomic potentials using the atomic energy network (ænet) and...

Using density functional theory calculations with spin-orbit coupling (SOC), we report on the temperature-dependent thermodynamical properties of Pb: electrical resistivity,...

We investigate the superconducting properties of molybdenum disulphide (MoS₂) monolayer across a broad doping range, successfully recreating the so far unresolved...

We perform a high-throughput computational search for novel phonon-mediated superconductors, starting from the Materials Cloud 3-dimensional database (MC3D) of experimentally...

Muon spin rotation and relaxation spectroscopy is a powerful tool for studying magnetic materials, offering a local probe that complements scattering techniques and provides...

Field-effect transistors (FETs) based on two-dimensional materials (2DMs) with atomically thin channels have emerged as a promising platform for beyond-silicon electronics....

The topology of the electronic band structure of solids can be described by its Berry curvature distribution across the Brillouin zone. We theoretically introduce and...

Optical materials play a key role in enabling modern optoelectronic technologies in a wide variety of domains such as the medical or the energy sector. Among them, nonlinear...

Strain engineering is a widely used technique for enhancing the mobility of charge carriers in semiconductors, but its effect is not fully understood. In this work, we perform...

Strain engineering is a widely used technique for enhancing the mobility of charge carriers in semiconductors, but its effect is not fully understood. In this work, we perform...

The crystal structure of a material is essentially determined by the nature of its chemical bonding. Consequently, the atomic coordination intimately correlates with the degree...

Understanding the phononic origin of the infrared dielectric properties of yttria (Y₂O₃) and other rare-earth sesquioxides (RE₂O₃) is a fundamental task in the search of...

Strain engineering is a widely used technique for enhancing the mobility of charge carriers in semiconductors, but its effect is not fully understood. In this work, we perform...

Strain engineering is a widely used technique for enhancing the mobility of charge carriers in semiconductors, but its effect has not yet been fully investigated theoretically....