Berlin 2024 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 7: Correlated Electrons: Electronic Structure Calculations

TT 7.4: Talk

Monday, March 18, 2024, 10:15–10:30, H 3025

Single-site DFT+DMFT for vanadium dioxide using bond-centered orbitals — •Peter Mlkvik, Nicola A. Spaldin, and Claude Ederer — ETH Zurich, Zurich, Switzerland

We present a combined density-functional theory and single-site dynamical mean-field theory (DMFT) study of vanadium dioxide (VO₂) using an unconventional set of bond-centered orbitals as the basis of the correlated subspace. VO₂ is a prototypical material undergoing a metal-insulator transition (MIT), hosting both intriguing physical phenomena and the potential for industrial applications. With our choice of correlated subspace, we can investigate the interplay of structural dimerization and electronic correlation in VO₂ in a computationally cheaper way than other state-of-the-art methods, such as cluster DMFT. Our approach allows us to treat the rutile and M1 monoclinic VO₂ phases on an equal footing and to vary the dimerizing distortion continuously, exploring the energetics of the different phases. The choice of basis presented in this work hence offers a complementary view on the long-standing discussion on the MIT in VO₂ and suggests possible future extensions to other similar materials hosting molecular-orbital-like states.

Keywords: metal-insulator transition; vanadium dioxide; density-functional theory; dynamical mean-field theory