30 datasets found

Centrosymmetric bulk magnets made of layered Gd intermetallics had been discovered recently to exhibit helical spin spirals with a wavelength of ≈2 nm that transform into...

This dataset contains experimental raw data from the Deimos instrument (https://synchrotron-soleil.fr/en/beamlines/deimos) at the Soleil synchrotron, France. The instrument is...

The files contains data for reproducing all the results in the article "Benchmarking density functional methods for harmonic vibrational frequencies" (IN REVIEW). The file...

Data for the manuscript “Momentum-resolved lattice dynamics of parent and electron-doped Sr2IrO4" by C. D. Dashwood, H. Miao, J. G. Vale, D. Ishikawa, D. A. Prishchenko, V. V....

This dataset contains all the necessary information to reproduce the results presented in the manuscript "Streamlined Machine Learning Protocol for the Discovery of Singlet...

A key strategy to design environmental barrier coatings focuses on doping multiple rare-earth principal components into β-type rare-earth disilicates (RE2Si2O7) to achieve...

A key strategy to design environmental barrier coatings has been focused on doping multiple rare-earth principal components into β-type rare-earth disilicates (RE2Si2O7) to...

The uploaded archive provides a ML-ready data set extracted from the juHemd database (see references) augmented with supplemental data for atomic descriptors. Descriptors...

We present a derivation of the exact expression for Pulay forces in density-functional theory calculations augmented with extended Hubbard functionals, and arising from the use...

Strong correlations within a symmetry-unbroken ground-state wavefunction can show up in approximate density functional theory as symmetry-broken spin-densities or total...

Strong correlations within a symmetry-unbroken ground-state wavefunction can show up in approximate density functional theory as symmetry-broken spin-densities or total...

Strong correlations within a symmetry-unbroken ground-state wavefunction can show up in approximate density functional theory as symmetry-broken spin-densities or total...

Doped alkaline-earth chalcogenides are interesting photoluminescent materials for opto-electronic applications. It is crucial to have an extended knowledge about the undoped...

Lead-halide perovskite (LHP) semiconductors are emergent optoelectronic materials with outstanding transport properties which are not yet fully understood. We find signatures of...

We study self-interaction effects in solvated and strongly-correlated cationic molecular clusters, with a focus on the solvated hydroxyl radical. To address the self-interaction...

We present a joint theoretical and experimental study of the oxygen K-edge spectra for LaFeO₃ and homovalent Ni-substituted LaFeO₃ (LaFe₀.₇₅Ni₀.₂₅O₃), using first-principles...

Density functional theory calculations were used to obtain the generalized stacking fault energy curves in six BCC metals: Cr, Mo, Nb, Ta, V, and W. Among them,...

It has been well established that nitrogen coordinated transition metal, TM-N₄-C (TM=Fe and Co) moieties, are responsible for the higher catalytic...

Density functional theory calculations were used to obtain the generalized stacking fault energy surfaces in eight FCC metals: Ag, Au, Cu, Ir, Ni, Pd, Pt, and Rh. Among them,...

This database includes Isotropic lattice thermal conductivities of MgSiO3 post-perovskite under the lowermost mantle conditions. The conductivity was calculated based on the ab...