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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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For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme.

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. Numerical proof is provided for the commonly used assumption that a multidimensional … More.

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

The system can’t perform the operation now. This “Cited by” count includes citations to the following articles in Scholar.

Site-selective adsorption of naphthalene-tetracarboxylic-dianhydride on Ag Brudet Review X 2, Sign up to receive regular email alerts from Physical Review B. We introduce a scheme for the calculation of band offsets and defect energy levels at semiconductor-oxide interfaces.

Anderson Janotti University of Delaware Verified email at udel. For each bulk … More.

Figure 2 Total electron density for the top site upper row and density differences for all four adsorption sites. Site-selective adsorption of naphthalene-tetracarboxylic-dianhydride on Ag Band offsets at semiconductor-oxide interfaces are determined through a scheme based on hybrid bbruder functionals, which incorporate a fraction alpha of Hartree-Fock exchange.


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Condensed Matter > Materials Science

New citations to this author. Our scheme is based on the use of realistic atomistic models of the interface … More. Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels P Broqvist, A Alkauskas, A Pasquarello Physical Review B 80 8, 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.

First-principles calculations of luminescence spectrum line shapes for defects in semiconductors: Articles Cited by Co-authors. 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.

B 73— Published 13 April Email address for updates.

Audrius Alkauskas

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.

Their combined citations are counted only for the first article. By clicking accept or continuing to use the site, you agree to the terms outlined in our Privacy PolicyTerms of Serviceand Dataset License. Defect levels through hybrid density functionals: Condensed matter physics Computational materials science Optoelectronics Quantum information processing. A hybrid density functional study of lithium in ZnO: 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.


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Articles 1—20 Show brkder. Band alignments and defect levels in Si—HfO gate stacks: Figure 3 Color online Top: Get my own profile Cited by View all All Since Citations h-index 26 22 iindex 40 Advanced calculations for defects in materials: Meriles Professor of Physics Verified email at sci. 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 present a theoretical study of the broadening of defect luminescence bands due to vibronic coupling. Contours baratofff the total electron density left and of the electron density difference right in a plane 0.

The following articles are merged in Scholar. Defect energy levels in density functional calculations: The adsorption energy in the most stable site is 0. New articles related to this author’s research. New articles by this author. Band-edge problem in the theoretical determination of defect energy levels: