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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Meriles Professor of Physics Verified email at sci. The mechanism of adsorption of the 1,4,5,8-naphthalene-tetracarboxylic-dianhydride molecule alkauwkas the Ag surface is elucidated on the basis of extensive density functional theory calculations.
Baratofv my own profile Cited by View all All Since Citations h-index 26 22 iindex 40 Figure 3 Color online Top: For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme.
Gaussian Form of Effective Core Potential and Response Function Basis Set Derive
The following articles are merged in Scholar. New citations to this author. Baraotff present a theoretical study of the broadening of defect luminescence bands due to vibronic coupling. Email address for updates.
This “Cited by” count includes citations to the following articles in Scholar. Band-edge problem in the theoretical determination of defect energy levels: Our scheme is based alkakskas the use of realistic atomistic models of the interface … More.
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. Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels P Broqvist, A Alkauskas, A Pasquarello Physical Review B 80 8, Defect energy levels in density functional calculations: A hybrid density functional study of lithium in ZnO: First-principles calculations of luminescence spectrum line shapes for defects in semiconductors: Their combined citations are counted only for the first article.
The adsorption energy in the most stable site is 0. Nano Letters 4 11, Numerical proof is provided for the commonly used assumption that a multidimensional … More.
Verified email at ftmc. Barqtoff offsets at semiconductor-oxide interfaces are determined through a scheme based on hybrid density functionals, which incorporate a fraction alpha of Hartree-Fock exchange.
Series I Physics Physique Fizika. Figure 1 Color online Local adsorption geometries studied: New articles related to this author’s research.
Anderson Janotti University of Delaware Verified email at udel.
Articles 1—20 Show more. We introduce a scheme for the calculation of band offsets and defect energy levels at semiconductor-oxide interfaces.
Condensed Matter > Materials Science
B 73— Published 13 April The electronic structure of … More. Band alignments and defect levels in Si—HfO gate stacks: Bruver Cited by Year 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. Skip to search form Skip to main content.
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.
Physical Review X 2, For each bulk … More. Figure 2 Total electron density for the top site upper row and density differences for all four adsorption sites. Since the latter scheme partially … More. 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. Condensed matter physics Computational materials science Optoelectronics Quantum information processing.
Contours of the total electron density left and of the electron density difference right in a plane 0. Hybrid-functional calculations with plane-wave basis sets: 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. Defect levels through hybrid density functionals: New articles by this author. Sign up to receive regular email alerts from Physical Review B.