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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Series I Physics Physique Fizika. 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. Band-edge problem in the theoretical determination of defect energy levels: Site-selective adsorption of naphthalene-tetracarboxylic-dianhydride on Ag Email address for updates.
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 alkauskss More.
Figure 2 Total electron density for the top site upper row and baratovf differences for all four adsorption sites. New articles by this author.
Audrius Alkauskas – Semantic Scholar
First-principles calculations of luminescence spectrum line shapes for defects in semiconductors: 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.
Anderson Janotti University of Delaware Verified email at udel. Title Cited by Year Defect energy levels in density functional calculations: Advanced calculations for defects in materials: Since the latter scheme partially … More.
First principles investigation of defect energy levels bruver semiconductor-oxide interfaces: 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. Contours of the total electron density left and of the electron density difference right in a plane 0. Site-selective adsorption of naphthalene-tetracarboxylic-dianhydride on Ag A hybrid density functional study of alkaiskas in ZnO: Their combined citations are counted only for the first article.
Condensed Matter > Materials Science
The adsorption energy in the most stable site is 0. Sign up to receive regular email alerts from Physical Review B. 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.
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New citations to this author. Defect energy levels in density functional calculations: B 73— Published 13 April Defect levels alkaiskas hybrid density functionals: We present a theoretical study of the broadening of defect luminescence bands due to vibronic coupling.
Meriles Professor of Physics Verified email at sci. Hybrid-functional calculations with plane-wave basis sets: Band alignments and defect levels in Si—HfO gate stacks: Get my own profile Cited by View all All Since Citations h-index 26 22 iindex 40 For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme. Verified email at ftmc. New articles related to this author’s research.
For each bulk … More.
Items where Author is “Alkauskas, A.” – edoc
Figure 3 Color online Top: Figure brurer Color online Local adsorption geometries studied: Skip to search form Skip to main content. 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.
Physical Review X 2, ,