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J. Planer, F. Mittendorfer, J. Redinger:
"First principles studies of the electronic andstructural properties of the rutile VO₂(110)surface and its oxygen-rich terminations";
Journal of Physics: Condensed Matter, 33 (2021), 47500201 - 47500214.

We present a density functional theory (DFT) study of the structural and electronic properties of the bare metallic rutile VO2 (110) surface and its oxygen-rich terminations. Due to the polyvalent nature of vanadium and abundance of oxide phases, the modelling of this material on the DFT level remains a challenging task. We discuss the performance of various DFT functionals, including PBE, PBE + U (U = 2 eV), SCAN and SCAN + rVV functionals with non-magnetic and ferromagnetic spin ordering, and show that the calculated phase stabilities depend on the chosen functional. We predict the presence of a ring-like termination that is electronically and structurally related to an insulating V2O5 (001) monolayer and shows a higher stability than pure oxygen adsorption phases. Our results show that employing the spin-polarized SCAN functional offers a good compromise, as it offers both a reasonable description of the structural and electronic properties of the rutile VO2 bulk phase and the enthalpy of formation for oxygen rich vanadium phases present at the surface.

ab initio calculations, VO2 surfaces, oxygen adsorption, reconstruction

http://dx.doi.org/10.1088/1361-648X/ac2203

https://publik.tuwien.ac.at/files/publik_297828.pdf