U
U. Gerstmann
Researcher at Pierre-and-Marie-Curie University
Publications - 17
Citations - 13395
U. Gerstmann is an academic researcher from Pierre-and-Marie-Curie University. The author has contributed to research in topics: Hyperfine structure & Ab initio. The author has an hindex of 11, co-authored 17 publications receiving 10969 citations. Previous affiliations of U. Gerstmann include University of Paderborn & University of Paris.
Papers
More filters
Journal ArticleDOI
Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi,Stefano Baroni,Nicola Bonini,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Guido L. Chiarotti,Matteo Cococcioni,Ismaila Dabo,A. Dal Corso,Stefano Fabris,Guido Fratesi,S. de Gironcoli,Ralph Gebauer,U. Gerstmann,Christos Gougoussis,Anton Kokalj,Michele Lazzeri,Layla Martin-Samos,Nicola Marzari,Francesco Mauri,Riccardo Mazzarello,Stefano Paolini,Alfredo Pasquarello,Lorenzo Paulatto,Carlo Sbraccia,Sandro Scandolo,Gabriele Sclauzero,Ari P. Seitsonen,Alexander Smogunov,Paolo Umari,Renata M. Wentzcovitch +32 more
TL;DR: Quantum ESPRESSO as discussed by the authors is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).
Journal ArticleDOI
Approximate density-functional calculations of spin densities in large molecular systems and complex solids
TL;DR: In this article, an approximate density-functional based method was extended to the calculation of spin densities and subsequently to electron paramagnetic hyperfine interactions, and the isotropic hyperfine coupling constants of protons in molecules were calculated in quantitative agreement with experimental results and ab initio data.
Journal ArticleDOI
Rare-earth defect pairs in GaN: LDA+U calculations
TL;DR: In this article, the structural and electronic properties of rare-earth REEu, Er, and Tm related defect pairs in GaN have been investigated theoretically based on LDA+U total energy calculations, their possible role in the luminescence process is discussed.
Journal ArticleDOI
Validity of the Slater-Janak transition-state model within the LDA + U approach
TL;DR: It is shown that the Slater-Janak transition state becomes a powerful tool if applied self-consistently within an LDA+U approach, and is found to be valid for all the investigated examples.
Journal ArticleDOI
Phosphorus donors in highly strained silicon.
Hans Huebl,Andre R. Stegner,Martin Stutzmann,Martin S. Brandt,Guenther Vogg,Frank Bensch,E. Rauls,U. Gerstmann +7 more
TL;DR: The hyperfine interaction of phosphorus donors in fully strained Si thin films grown on virtual Si(1-x)Ge(x) substrates with x< or =0.3 is determined via electrically detected magnetic resonance.