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Nature of the Mott transition in Ca2RuO4 | | E. Gorelov
; M. Karolak
; T.O. Wehling
; F. Lechermann
; A.I. Lichtenstein
; E. Pavarini
; | | Date: |
Tue, 26 Jan 2010 14:45:41 GMT (1822kb) | | Abstract: | We study the origin of the temperature-induced metal-insulator transition in
Ca2RuO4. As a method we use the local-density approximation+dynamical
mean-field theory. We show that (i) the Mott transition is driven by the change
in the crystal structure from L-Pbca to S-Pbca and occurs together with orbital
order; (ii) in the metallic L-Pbca phase the orbital polarization is basically
zero; (iii) in the insulating S-Pbca phase the system is orbitally ordered,
with the lower energy crystal-field orbital, ~ xy, fully occupied. In the xz
and yz channels orbital fluctuations persist well below the metal-insulator
transition. Finally, we also show that the spin-flip and pair-hopping terms in
the Coulomb vertex reduce the effective masses in the metallic phase. Our
results indicate that a similar scenario applies to Ca_2-xSr_xRuO4 (x<0.2). | | Source: | arXiv, 1001.4705 | | Services: | Forum | Review | PDF | Favorites | |
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