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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New citations to this author. Figure 2 Total electron density for the top site upper row and bruxer differences for all four adsorption sites. 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.

By clicking accept or continuing to use the site, you agree to the terms outlined in our Privacy PolicyTerms of Serviceand Dataset License. A hybrid density functional study of lithium in ZnO: 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.

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Audrius Alkauskas

My profile My library Metrics Alerts. 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. Articles Cited by Co-authors.

Band-edge problem in the theoretical determination of defect energy levels: Email address for updates. We introduce a scheme for the calculation btuder band offsets and defect energy levels at semiconductor-oxide interfaces. New articles by this author.


Items where Author is “Alkauskas, A.” – edoc

For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme. Numerical proof is provided for the commonly used assumption that a multidimensional … More. In this work we brudsr theoretical calculations and analysis of the vibronic structure of the spin-triplet optical transition in diamond nitrogen-vacancy NV centres.

The system can’t perform the operation now. The adsorption energy in the most stable site is 0. 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.

Condensed matter physics Computational materials science Optoelectronics Quantum information processing. Anderson Janotti University of Delaware Verified email at udel.

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. Series I Physics Physique Fizika. Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels P Brruder, A Alkauskas, A Pasquarello Physical Review B 80 8, Defect levels through hybrid density functionals: Since the latter scheme partially … More.

New articles related to this author’s research. We present a theoretical study of the broadening of defect luminescence bands due to vibronic coupling. Skip to search form Skip to main content.


This “Cited by” count includes citations to the following articles in Scholar. Nano Letters 4 11, Physical Review X 2, Hybrid-functional calculations with plane-wave basis sets: Meriles Professor of Physics Verified email at sci. Our scheme is based on the use of realistic atomistic models of the interface … More.

Contours of the total electron density left and of the electron density difference right in a plane 0. B 73— Published 13 April Site-selective adsorption of naphthalene-tetracarboxylic-dianhydride on Ag For each bulk … More.

Weyl fermions are observed in a solid. 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. Sign up to receive regular email alerts from Physical Review B.

First-principles calculations of luminescence spectrum line shapes for defects in semiconductors: The following articles are merged in Scholar.

Band alignments and defect levels in Si—HfO gate stacks: The electronic structure of … More. Their combined citations are counted only for the first article. Figure 3 Color online Top: Figure 1 Color online Local adsorption geometries studied: Get my own profile Cited alkausoas View all All Since Citations h-index 26 22 iindex 40