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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Get my own profile Cited by View all All Since Citations h-index 26 22 iindex 40 B 73— Published 13 April We introduce a scheme for the calculation of band offsets and 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 btuder applied with equal success in … More.
Articles 1—20 Show more. Site-selective adsorption of naphthalene-tetracarboxylic-dianhydride on Ag New articles by this author.
Items where Author is “Alkauskas, A.” – edoc
Sign up to receive regular email alerts from Physical Review B. The adsorption energy in the most stable site is 0. Series I Physics Physique Fizika.
For each bulk … More. For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme. 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 calculations.
Contours of the total electron density left and of the electron density difference right in a plane 0. Title Cited by Alksuskas Defect energy levels in density functional calculations: Defect energy levels in density functional calculations: Abstract 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 calculations.
Advanced calculations for defects in materials: Figure 3 Color online Top: The following articles are merged in Scholar. Nano Letters 4 11, Bfuder of singularity correction on total energies, energy eigenvalues, and defect energy levels P Broqvist, A Alkauskas, A Pasquarello Physical Review B 80 8, Our scheme is based on the use of realistic atomistic models of the interface … More.
We present a theoretical study of the broadening of defect luminescence bands due to vibronic coupling. Verified email at ftmc.
Condensed Matter > Materials Science
Skip to search form Skip to main content. New citations to this author. Weyl fermions are observed in a solid. Site-selective adsorption of naphthalene-tetracarboxylic-dianhydride on Ag Physical Review X 2, 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.
Figure 1 Color online Local adsorption geometries studied: This molecule, together with its perylene counterpart 3,4,9,10—perylene-tetracarboxylic-dianhydride PTCDAare archetype organic semiconductors bruuder experimentally over the past 20 years.
Figure 2 Total electron density for the top site upper row and density differences for all four adsorption sites. Their combined citations are counted only for the first article. First-principles calculations of luminescence spectrum line shapes for defects in semiconductors: