Authors: Audrius Alkauskas, Alexis Baratoff, C. Bruder. (Submitted on 21 Feb From: Audrius Alkauskas [view email] [v1] Tue, 21 Feb A. Alkauskas*, A. Baratoff, and C. Bruder. Department of Physics and Astronomy, NCCR for Nanoscale Science, University of Basel, Klingelbergstrasse Semantic Scholar profile for Audrius Alkauskas, with fewer than 50 highly influential citations. Audrius Alkauskas, Alexis Baratoff, Christoph Bruder. We show.
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Weyl fermions are observed in a solid. First principles investigation of defect energy levels at semiconductor-oxide interfaces: We show that the Troullier-Martins scheme for constructing scalar-relativistic density functional theory DFT based pseudopotentials for plane-wave calculations can be applied with equal success in … More.
Audrius Alkauskas – Semantic Scholar
Email address for updates. Articles Cited allkauskas Co-authors. First-principles calculations of luminescence spectrum line shapes for defects in semiconductors: Meriles Professor of Physics Verified email at sci.
Figure 3 Color online Top: Band offsets at semiconductor-oxide interfaces are determined through a scheme based on hybrid density functionals, which incorporate a fraction alpha of Hartree-Fock exchange. Their combined citations are counted only for the alkausmas article. Band alignments and defect levels in Si—HfO gate stacks: Advanced calculations for defects in materials: We introduce a scheme for the calculation of band offsets and defect energy levels at semiconductor-oxide interfaces.
B 73— Published 13 April New articles related to this baratff research. Defect energy levels in density functional calculations: Since the latter scheme partially … More. A hybrid density functional study of lithium in ZnO: We present a theoretical study of the broadening of defect luminescence bands due to vibronic coupling.
Condensed matter physics Computational materials science Optoelectronics Quantum information processing. Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels P Broqvist, A Alkauskas, A Pasquarello Physical Review B 80 8, My profile My library Metrics Alerts. The mechanism of adsorption of the 1,4,5,8-naphthalene-tetracarboxylic-dianhydride molecule on the Ag surface is elucidated on the basis of extensive density functional theory baeatoff.
For each bulk … More.
For the first time, ordered polar molecules confined in monolayer-deep rectangular pits produced on an alkali halide surface by electron irradiation have been resolved at room temperature by … More. Numerical proof is provided for the commonly used assumption that a multidimensional … More.
Condensed Matter > Materials Science
Title Cited by Year Defect baratofr levels in density functional calculations: Figure 1 Color online Local adsorption geometries studied: Site-selective adsorption of naphthalene-tetracarboxylic-dianhydride on Ag Hybrid-functional calculations with plane-wave basis sets: Sign up to receive regular email alerts from Physical Review B.
The following articles are merged in Scholar. The adsorption energy in the most stable site is 0. New articles by this author.
Site-selective adsorption of naphthalene-tetracarboxylic-dianhydride on Ag Skip to search form Skip to main content. For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme.
Physical Review X 2, This molecule, together with its perylene counterpart 3,4,9,10—perylene-tetracarboxylic-dianhydride PTCDAare archetype organic semiconductors investigated experimentally over the past 20 years. This “Cited by” count includes citations to the following articles in Scholar. Contours of the total electron density left and of the electron density difference right in a plane 0.