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First-principles and experimental characterization of the electronic and opti...
Doped alkaline-earth chalcogenides are interesting photoluminescent materials for opto-electronic applications. It is crucial to have an extended knowledge about the undoped... -
Evidence of large polarons in photoemission band mapping of the perovskite se...
Lead-halide perovskite (LHP) semiconductors are emergent optoelectronic materials with outstanding transport properties which are not yet fully understood. We find signatures of... -
Generalized stacking fault energy curves for six body-centered cubic refracto...
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,... -
Phase formation capability and compositional design of β-phase multiple rare-...
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... -
Electronic structure of pristine and Ni-substituted LaFeO₃ from near edge x-r...
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... -
Data publication: Benchmarking Exchange-Correlation Functionals in the Spin-P...
DFT simulation results for the total density distribution -
Data publication: Benchmarking Exchange-Correlation Functionals in the Spin-P...
DFT simulation results for the total density distribution -
Data for "Dissociating the phononic, magnetic and electronic contributions to...
This repository contains the data and script to generate the electronic component of the thermal conductivity in iron (alpha phase) relevant for the linked publication.