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MM: Fachverband Metall- und Materialphysik
MM 18: Poster Session I
MM 18.25: Poster
Montag, 16. März 2020, 18:15–20:00, P4
Ab initio studies on NbO2 — •Kathrin Kulmus, Sibylle Gemming, and Michael Schreiber — Institut für Physik, Technische Universität Chemnitz
The insulator-metal transition (IMT) of niobium dioxide occurs at Tc = 1080 K with changing the crystal structure.
It is found experimentally[1] as well as theoretically[2], that NbO2 behaves like a one-dimensional
conductor in its metallic phase. Regarding excitonic effects, we analysed the dielectric function, the partial density of states and the bandstructure (fat bands) in an all-electron ab-initio calculation, each directionally resolved. We further examined the recently found photoinduced IMT at temperatures below Tc[3], i.e. the separation of the thermal and the electronic phase change.
The all-electron DFT code Questaal[4] was employed
for the calculations; we acknowledge many valuable discussions with
the developer team.
[1] G. Bélanger et al., Can. J. Phys. 52, 2272(1974)
[2] A. O’Hara et al., J. Appl. Phys. 116, 213705(2014)
[3] R. Rana et al., Phys. Rev. B. 99, 041102R(2019)
[4] www.questaal.org