Single-site DFT+DMFT for vanadium dioxide using bond-centered orbitals

• DOI: 10.48550/arxiv.2402.12798
• Publication Date: 2024-02-20
• Authors: Peter Mlkvik; Maximilian E. Merkel; Nicola A. Spaldin; Claude Ederer
• Keywords: Vanadium dioxide

We present a combined density-functional theory and single-site dynamical mean-field (DMFT) study of vanadium dioxide (VO$_2$) using an unconventional set bond-centered orbitals as the basis correlated subspace. VO$_2$ is prototypical material undergoing metal-insulator transition (MIT), hosting both intriguing physical phenomena potential for industrial applications. With our choice subspace basis, we investigate interplay structural dimerization electronic correlations in computationally cheaper way compared to other state-of-the-art methods such cluster DMFT. Our approach allows us treat rutile M1 monoclinic phases on equal footing vary dimerizing distortion continuously, exploring energetics between two phases. The presented this work hence offers complementary view long-standing discussion MIT suggests possible future extensions similar materials molecular-orbital-like states.