First principles studies of the electronic and structural properties of the rutile VO${}_2$(110) surface and its oxygen-rich terminations

Abstract

We present a Density Functional Theory (DFT) study of the structural and electronic properties of bare rutile VO${}_2$(110) surfaces and its oxygen-rich terminations. 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. We predict the presence of a ring-like termination that is electronically and structurally related to a V${}_2$O${}_5$(001) monolayer and shows a higher stability than pure oxygen adsorption phases. Despite the fact that the calculated phase stabilities depend on the chosen functional, our results show that employing the spin-polarized SCAN functional offers a good compromise yielding both a reasonable description of the structural and electronic properties of the rutile VO${}_2$ bulk phase and the enthalpy of formation for different stages of vanadium oxidation.

References in corpus (14)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Composition, structure and stability of RuO_2(110) as a function of oxygen pressure
• Wannier90 as a community code: new features and applications
• SCAN+rVV10: A promising van der Waals density functional
• The metal-insulator transitions of VO2: A band theoretical approach
• Metal-insulator Transition in VO2: a DFT+DMFT perspective
• Non-Fermi liquid theory of a compactified Anderson single-impurity model
• Correlation Assisted Phonon Softenings and the Mott-Peierls Transition in VO${}_2$
• Density functional theory study of rutile VO2 surfaces
• Field-effect modulation of conductance in VO2 nanobeam transistors with HfO2 as the gate dielectric
• Spinodal Decomposition in the TiO2-VO2 System
• Unified Band Theoretic Description of Electronic and Magnetic Properties of Vanadium Dioxide Phases
• The role of defects in the metal-insulator transition in VO${}_2$ and V${}_2$O${}_3$
• Massively strained VO2 thin film growth on RuO2

Cited by in corpus (1)

• An oxygen-rich, tetrahedral surface phase on high-temperature rutile VO${}_2$(110)${}_{\text{T}}$ single crystals