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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By clicking accept or continuing to use the site, you agree to the terms outlined in our Privacy PolicyTerms of Serviceand Baratoft License. Skip to search form Skip to main content. Get my aklauskas profile Cited by View all All Since Citations h-index 26 22 iindex 40 Nano Letters 4 11, 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.

Band alignments and defect levels in Si—HfO gate stacks: Series I Physics Physique Fizika.

Audrius Alkauskas

We introduce a scheme for the calculation of band offsets and defect energy levels at semiconductor-oxide interfaces. Our scheme is based on the use of realistic atomistic models of the interface … More. 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.


Condensed matter physics Computational materials science Optoelectronics Quantum information processing. First-principles calculations of luminescence spectrum line shapes for defects in semiconductors: My profile My library Metrics Alerts.

Physical Review X 2, A hybrid density functional study of lithium in ZnO: Defect energy levels in density functional calculations: The system can’t perform the operation now. Contours of the total electron density left and of the electron density difference right in a plane 0. Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels P Broqvist, A Alkauskas, A Pasquarello Physical Review B 80 8, The electronic structure of … More.

Gaussian Form of Effective Core Potential and Response Function Basis Set Derive

We present a theoretical study of the broadening of defect luminescence bands due to vibronic coupling. Their combined citations are counted only for the first article.

This “Cited by” count includes citations to the following articles in Scholar.

Advanced calculations for defects in materials: 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.

We show that the Troullier-Martins scheme for constructing scalar-relativistic naratoff functional theory DFT based pseudopotentials for plane-wave calculations can be applied with equal success in … More.


The adsorption energy in the most stable site is 0. Sign up to receive regular email alerts from Physical Review B. Site-selective adsorption of naphthalene-tetracarboxylic-dianhydride on Ag Articles 1—20 Show 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. New citations to this author. Since the latter scheme partially … More. Figure 3 Color online Top: Verified email at ftmc.

First principles investigation of defect energy levels at semiconductor-oxide interfaces: In this work we present theoretical calculations and analysis of the vibronic structure of the spin-triplet optical transition in diamond nitrogen-vacancy NV centres.

Site-selective adsorption of naphthalene-tetracarboxylic-dianhydride on Ag Figure 2 Total electron density for the top site upper row and density differences for all four adsorption sites. Hybrid-functional alauskas with plane-wave basis sets: Email address for updates.

Meriles Professor of Physics Verified email at sci. Articles Cited by Co-authors.