165 citations · 1k across the 26 of their papers we have counts for
8 papers · 1 filter
Incipient Metals: Functional Materials with a Unique Bonding Mechanism
Matthias Wuttig, Volker L. Deringer, Xavier Gonze +2
While solid-state materials are commonly classified as covalent, ionic, or metallic, there are cases that defy these iconic bonding mechanisms. A prominent example is given by phas…
Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective
Guido Petretto, Xavier Gonze, Geoffroy Hautier +1
The diffusion of large databases collecting different kind of material properties from high-throughput density functional theory calculations has opened new paths in the study of m…
Automation methodologies and large-scale validation for , towards high-throughput calculations
M. J. van Setten, M. Giantomassi, X. Gonze +2
The search for new materials, based on computational screening, relies on methods that accurately predict, in an automatic manner, total energy, atomic-scale geometries, and other…
First-principles Study of the Luminescence of Eu2+-doped Phosphors
Yongchao Jia, Anna Miglio, Samuel Poncé +2
The luminescence of fifteen representative Eu-doped phosphors used for white-LED and scintillation applications is studied through a Constrained Density Functional Theory. T…
Assessment of First-Principles and Semiempirical Methodologies for Absorption and Emission Energies of Ce-Doped Luminescent Materials
Yongchao Jia, Samuel Poncé, Anna Miglio +2
In search of a reliable methodology for the prediction of light absorption and emission of Ce-doped luminescent materials, 13 representative materials are studied with first…
First-principles study of Ce doped lanthanum silicate nitride phosphors: Neutral excitation, Stokes shift, and luminescent center identification
Yongchao Jia, Anna Miglio, Samuel Poncé +2
We study from first principles two lanthanum silicate nitride compounds, LaSiN and LaSiN, pristine as well as doped with Ce ion, in view of ex…