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3 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…