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Quasiparticles and phonon satellites in spectral functions of semiconductors and insulators: Cumulants applied to full first principles theory and Fröhlich polaron
Jean Paul Nery, Philip B. Allen, Gabriel Antonius +3
The electron-phonon interaction causes thermal and zero-point motion shifts of electron quasiparticle (QP) energies . Other consequences of interactions, visible in angle-r…
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…
Superionic diffusion through frustrated energy landscape
D. Di Stefano, A. Miglio, K. Robeyns +12
Solid-state materials with high ionic conduction are necessary to many technologies including all-solid-state Li-ion batteries. Understanding how crystal structure dictates ionic d…