From the 1 of 28 linked papers with an AI index.
29.3k citations · 31.3k across the 28 of their papers we have counts for
28 papers
The impact of interfacial chemistry on the band offset of GaAs/GaO heterostructures
Sofia Apergi, Alfredo Pasquarello, Charles Cornet +1
GaO/GaAs heterojunctions are emerging as promising candidates for next-generation power electronics, photonics, and energy devices, leveraging the high breakdown voltage an…
Lattice dynamics and structural phase stability of group-IV elemental solids with the rSCAN functional
Adonis Haxhijaj, Stefan Riemelmoser, Alfredo Pasquarello
The strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) functional is a milestone achievement of electronic structure theory. Re…
Equivalence of charged and neutral density functional formulations for correcting the many-body self-interaction of polarons
Stefano Falletta, Jennifer Coulter, Joel B. Varley +4
The electron self-interaction problem in density functional theory affects the accurate modeling of polarons, particularly their localization and formation energy. Charged and neut…
Infrared spectra in amorphous alumina: a combined ab initio and experimental study
L. Giacomazzi, N. S. Shcheblanov, M. E. Povarnitsyn +5
We present a combined study based on experimental measurements of infrared (IR) dielectric function and first-principles calculations of IR spectra and vibrational density of state…
Hubbard through polaronic defect states
Stefano Falletta, Alfredo Pasquarello
Since the preliminary work of Anisimov and co-workers, the Hubbard corrected DFT+ functional has been used for predicting properties of correlated materials by applying on-site…
Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature
Haiyuan Wang, Alexey Tal, Thomas Bischoff +2
We develop a computationally efficient scheme to accurately determine finite-temperature band gaps. We here focus on materials belonging to the class ABX3 (A = Rb, Cs; B = Ge, Sn,…