2001/07/04 by Anisimov, V. I., Nekrasov, I. A., Kondakov, D. E. +2
#FOS: Physical sciences #Strongly Correlated Electrons (cond-mat.str-el)
paper · doi:10.48550/arxiv.cond-mat/0107095
The electronic structures of the metallic and insulating phases of the alloy series Ca(2-x)Sr(x)RuO4 (0 <= x <= 2) are calculated using LDA, LDA+U and Dynamical Mean-Field Approximation methods. In the end members the groundstate respectively is an orbitally non-degenerate antiferromagnetic insulator (x=0) and a good metal (x=2). For x>0.5 the observed Curie-Weiss paramagnetic metallic state which possesses a local moment with the unexpected spin S=1/2, is explained by the coexistence of localized and itinerant Ru-4d-orbitals. For 0.2