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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