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The archetypical strongly correlated Mott-phenomena compound V2O3 is known toshow a paramagnetic metal-insulator transition driven by doping with chromiumatoms and/or (negative) pressure. Via charge self-consistent density-functionaltheory+dynamical mean-field theory calculations we demonstrate that these tworoutes cannot be understood as equivalent. To this end, the explicitdescription of Cr-doped V2O3 by means of supercell calculations and the virtualcrystal approximation is performed. Already the sole introduction of chromium'sadditional electron to the system is shown to modify the overall correlatedelectronic structure substantially. Correlation-induced charge transfersbetween Cr and the remaining V ions occur and the transition-metal orbitalpolarization is increased by the electron doping, in close agreement withexperimental findings.

How chromium doping affects the correlated electronic structure of V2O3