404 citations · 3.9k across the 44 of their papers we have counts for
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Electron-phonon coupling in d-electron solids: A temperature dependent study of rutile TiO2 by first-principles theory and two-photon photoemission
Honghui Shang, Adam Argondizzo, Shijing Tan +5
Rutile TiO2 is a paradigmatic transition metal oxide with applications in optics, electronics, photocatalysis, etc., that are subject to pervasive electron-phonon interaction. To u…
Investigating the ranges of (meta)stable phase formation in (InxGa1-x)2O3: Impact of the cation coordination
C. Wouters, C. Sutton, L. M. Ghiringhelli +7
We investigate the phase diagram of the heterostructural solid solution (InxGa1-x)2O3 both computationally, by combining cluster expansion and density functional theory, and experi…
Anharmonicity Measure for Materials
Florian Knoop, Thomas A. R. Purcell, Matthias Scheffler +1
Theoretical frameworks used to qualitatively and quantitatively describe nuclear dynamics in solids are often based on the harmonic approximation. However, this approximation is kn…
Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory
Svenja M. Janke, Mariana Rossi, Sergey V. Levchenko +3
The electronic properties of hybrid organic-inorganic semiconductor interfaces depend strongly on the alignment of the electronic carrier levels in the organic/inorganic components…
Fully Anharmonic, Non-Perturbative Theory of Vibronically Renormalized Electronic Band Structures
Marios Zacharias, Matthias Scheffler, Christian Carbogno
We develop a first-principles approach for the treatment of vibronic interactions in solids that overcomes the main limitations of state-of-the-art electron-phonon coupling formali…