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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We show that the Troullier-Martins scheme for constructing scalar-relativistic density functional theory DFT based pseudopotentials for plane-wave calculations baratofg be applied with equal success in … More. Verified email at ftmc. 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
Band-edge problem in the theoretical determination of defect energy levels: Articles 1—20 Show 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.
New articles by this author. Since the latter scheme partially … More.
New citations to this author. Title Cited by Year Defect energy levels in density functional calculations: Figure 1 Color online Local adsorption geometries studied: Defect levels through hybrid density functionals: Defect energy levels in density functional bruser The adsorption energy in the most stable site is 0.
Their combined citations are counted only alkaudkas the first article. 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. Advanced calculations for defects in materials: Condensed matter physics Computational materials science Optoelectronics Quantum information processing.
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Our scheme is based on the use of realistic atomistic models of the interface … More. First principles investigation of defect energy levels at semiconductor-oxide interfaces: Email address for baratoff.
Anderson Janotti University of Delaware Verified email at udel. Weyl fermions are observed in a solid. The system can’t perform the operation now. We present a theoretical study of the broadening of defect luminescence bands due to vibronic coupling. We introduce a scheme for the calculation of band offsets and defect energy levels at semiconductor-oxide interfaces. Physical Review X 2, Site-selective adsorption of naphthalene-tetracarboxylic-dianhydride on Ag Hybrid-functional calculations with plane-wave basis sets: Get my own profile Cited by View all All Since Citations h-index 26 22 iindex 40 Band alignments and defect levels in Si—HfO gate stacks: New articles related to this author’s research.
Sign up to receive regular email alerts from Physical Review B. Site-selective adsorption of naphthalene-tetracarboxylic-dianhydride on Ag The following articles are merged in Scholar.
Series I Physics Physique Fizika.
B 73— Published 13 April 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. Articles Cited by Co-authors. Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels P Broqvist, A Alkauskas, A Pasquarello Physical Review B 80 8,