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Berlin 2018 – scientific programme

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O: Fachverband Oberflächenphysik

O 18: Focus Session: Frontiers in Reducible Oxide Surface Science II

O 18.7: Talk

Monday, March 12, 2018, 17:15–17:30, HE 101

A DFT study of the (011) and (110) surfaces of rutile VO2 — •Florian Mittendorfer1,2, Jakub Planer1,2, Wernfried Mayr-Schmölzer1,2, and Josef Redinger1,21Center for Computational Materials Science, TU Wien, Vienna, Austria — 2Institute of Applied Physics, TU Wien, Vienna, Austria

Vanadium dioxide is a promising material with potential applications for fast electronic or optical switching. These applications are related to a structural and electronic transition from monoclinic to a rutile phase at 340K. Our results show that standard DFT (PBE) approaches give a reasonable description of the metallic rutile phase, while more advanced approaches, such as meta-GGA+U (SCAN) or hybrid functionals are needed to obtain the correct band gap of ∼0.7 eV for the monoclinic phase. In addition, I will discuss the stability of various terminations for the rutile VO2(011) and (110) surface and compare them to recent experimental STM data.

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