title: Theory of spin-conserving excitation of the N-V(-) center in diamond.
abstract: The negatively charged nitrogen-vacancy defect in diamond is an important atomic-scale structure that can be used as a qubit in quantum computing and as a marker in biomedical applications. Its usefulness relies on the ability to optically excite electrons between well-defined gap states, which requires a clear and detailed understanding of the relevant states and excitation processes. Here we show that by using hybrid density-functional-theory calculations in a large supercell we can reproduce the zero-phonon line and the Stokes and anti-Stokes shifts, yielding a complete picture of the spin-conserving excitation of this defect.
authors.affiliation: Department of Atomic Physics, Budapest University of Technology and Economics, Budafoki út 8., H-1111, Budapest, Hungary.
authors.forename: Adam
authors.initials: A
authors.lastname: Gali
authors.forename: Erik
authors.initials: E
authors.lastname: Janzén
authors.forename: Péter
authors.initials: P
authors.lastname: Deák
authors.forename: Georg
authors.initials: G
authors.lastname: Kresse
authors.forename: Efthimios
authors.initials: E
authors.lastname: Kaxiras