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.

arXiv comment6 pages, 8 figures

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• Low-temperature magnetic ordering and structural distortions in Vanadium Sesquioxide (V${}_2$O${}_3$)
• 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
• Uncovering the mechanism of the impurity-selective Mott transition in paramagnetic V${}_2$O${}_3$
• LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials
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