SKM 2023 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur

KFM 6: Poster

KFM 6.37: Poster

Dienstag, 28. März 2023, 17:00–19:00, P3

Interatomic Potential for Laser-Excited NV-Centers in Diamond — •Malwin Xibraku, Bernd Bauerhenne, and Martin E. Garcia — Universität Kassel, Heinrich-Plett-Straße 40, 34132 Kassel, Germany

Nitrogen-vacancy-centers (NV-centers) are of interest for quantum computing, sensing and encryption. However, the fabrication of NV-centers is quite challenging. Recently, we have proposed a new fabrication method in which N atoms and vacancies far from each other find each other after femtosecond laser excitation. We simulated this method in a diamond bulk cell, consisting of 288 atoms, using density-functional-theory (DFT) and observed, that it works at very high laser excitations. To include surface effects and consider the electron-phonon coupling it is necessary to perform large-scale moleculardynamics-simulations, with millions of atoms. This is only possible using an interatomic potential, which respects the excitation of the electrons by considering the electronic temperature Te. Here, we present a Te-dependent interatomic potential for laser-excited NV-centers in diamond, which was developed from a large DFT-data set, widely covering the phase space of the system.