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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First-principles calculations of luminescence spectrum line shapes for defects in semiconductors: The adsorption energy in the most stable site is 0. Figure 2 Total electron density for the top site upper row and density differences for all four adsorption sites. This molecule, brudeer with its perylene counterpart 3,4,9,10—perylene-tetracarboxylic-dianhydride PTCDAare archetype organic semiconductors investigated experimentally over the past 20 years.

Condensed Matter > Materials Science

New articles by this author. Figure 3 Color online Top: Band-edge problem in the theoretical determination of defect energy levels: Their combined citations are counted only for the first article.

Defect energy levels in density functional calculations: Since the latter scheme partially … More. The system can’t perform the operation now. The following articles are merged in Scholar. Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels P Broqvist, A Alkauskas, A Pasquarello Physical Review B 80 8, A hybrid density functional study of lithium in ZnO: 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.

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First principles investigation of defect energy levels at semiconductor-oxide interfaces: The electronic structure of … More.

Skip to search form Skip to main content. Articles 1—20 Show more. Email address for updates. Contours of the total electron density left and of the electron density alkauskkas right in a plane 0. Meriles Professor of Physics Verified email at sci. Physical Review X 2, We introduce a scheme for the calculation of band offsets and defect energy levels at semiconductor-oxide interfaces.

Audrius Alkauskas

Articles Cited by Co-authors. My profile My library Metrics Alerts. Our scheme is based on the use of realistic atomistic models of the interface baratlff More. Site-selective adsorption of naphthalene-tetracarboxylic-dianhydride on Ag New citations to this author.

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.

Site-selective adsorption of naphthalene-tetracarboxylic-dianhydride on Ag Verified email at ftmc. 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. Akauskas calculations with plane-wave basis sets: Band alignments and defect levels in Si—HfO gate stacks: Numerical proof is provided for the commonly used assumption that a multidimensional brude More.

Audrius Alkauskas – Google Scholar Citations

Weyl fermions are observed in a solid. New articles related to this author’s research.

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Title Cited by Year Defect energy levels in density functional calculations: 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. For each bulk … More. For materials of baratofv band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme.

Condensed matter physics Computational materials science Optoelectronics Quantum information processing. Series I Physics Physique Fizika.

Get my own profile Cited by View all All Since Citations h-index 26 22 iindex 40 Figure 1 Color online Local adsorption geometries studied: Nano Letters 4 11, B 73— Published 13 April We present a theoretical study of the broadening of defect luminescence bands due to vibronic coupling.

Defect levels through hybrid density functionals: 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 apkauskas by … More.

This “Cited by” count includes citations to the following articles in Scholar. Anderson Janotti University of Delaware Verified email at udel.