How chromium doping affects the correlated electronic structure of V2O3

Abstract

The archetypical strongly correlated Mott-phenomena compound V2O3 is known to show a paramagnetic metal-insulator transition driven by doping with chromium atoms and/or (negative) pressure. Via charge self-consistent density-functional theory+dynamical mean-field theory calculations we demonstrate that these two routes cannot be understood as equivalent. To this end, the explicit description of Cr-doped V2O3 by means of supercell calculations and the virtual crystal approximation is performed. Already the sole introduction of chromium's additional electron to the system is shown to modify the overall correlated electronic structure substantially. Correlation-induced charge transfers between Cr and the remaining V ions occur and the transition-metal orbital polarization is increased by the electron doping, in close agreement with experimental findings.

6 pages, 8 figures

References in corpus (8)

• Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
• A Microscopic View on the Mott transition in Chromium-doped V2O3
• Enhanced Crystal Field Splitting and Orbital Selective Coherence by Strong Correlations in V_2O_3
• Mott-Hubbard transition in V2O3 revisited
• Approaching finite-temperature phase diagrams of strongly correlated materials: a case study for V2O3
• General DFT++ method implemented with projector augmented waves: Electronic structure of SrVO${}_3$ and the Mott Transition in Ca${}_{2-x}$Sr${}_x$RuO${}_4$
• Photoemission study of (V${}_{1-x}$M${}_x$)${}_2$O${}_3$ (M=Cr, Ti)
• Covalent bonding and hybridization effects in the corundum-type transition-metal oxides V2O3 and Ti2O3

Cited by in corpus (5)

• Metal-Insulator Transition and Lattice Instability of Paramagnetic V2O3
• Magnetic Collapse and the Behavior of Transition Metal Oxides at High Pressure
• Emergence of quantum critical charge and spin-state fluctuations near the pressure-induced Mott transition in MnO, FeO, CoO, and NiO
• Optical properties of V2O3 in its whole phase diagram
• Fermi Surface of Metallic V${}_2$O${}_3$ from Angle-Resolved Photoemission: Mid-level Filling of $e_g^{\pi }$ Bands