Orbital switching and the first-order insulator-metal transition in paramagnetic V2O3.

The first-order metal-insulator transition (MIT) in paramagnetic V2O3 is studied within the ab initio scheme LDA+DMFT, which merges the local density approximation (LDA) with dynamical mean field theory (DMFT). With a fixed value of the Coulomb U=6.0 eV, we show how the abrupt pressure driven MIT is understood in a new picture: a pressure-induced decrease of the trigonal distortion within the strong correlation scenario (which is not obtained within LDA). We find good quantitative agreement with (i) switch of the orbital occupation of (a(1g),e(pi)(g1),e(pi)(g2)) and the spin state S=1 across the MIT, (ii) thermodynamics and dc resistivity, and (iii) the one-electron spectral function, within this new scenario.

Orbital Kondo effect in CrO2: a combined local-spin-density-approximation dynamical-mean-field-theory study.

Motivated by a collection of experimental results indicating the strongly correlated nature of the ferromagnetic metallic state of CrO2, we present results based on a combination of the actual band structure with dynamical-mean-field theory for the multiorbital case. In striking contrast to LSDA(+U) and model many-body approaches, much better semiquantitative agreement with (i) recent photoemission results, (ii) domain of applicability of the half-metal concept, and (iii) thermodynamic and dc transport data is obtained within a single picture. Our approach has broad applications for the detailed first-principles investigation of other transition metal oxide-based half-metallic ferromagnets.

Origin of the non-fermi liquid behavior of SrRuO3.

Motivated by the unusual features observed in the transport properties of the ferromagnetic "bad metal" SrRuO3, we construct a model incorporating essential features of the realistic structure of this nearly cubic material. In particular, we show how the t2g orbital orientation in the perfectly cubic structure determines the peculiar structure of the hybridization matrix, and demonstrate how the local non-Fermi liquid features arise when interactions are switched on. We discuss the effects of the slight deviation from the cubic structure qualitatively. The model provides a consistent explanation of the features observed recently in the optical response of SrRuO3.

Exact demonstration of magnetization plateaus and first-order dimer-Neel phase transitions in a modified shastry-sutherland model for SrCu2(BO3)(2)

We study a generalized Shastry-Sutherland model for the material SrCu2(BO3)(2). Along a line in the parameter space, we show rigorously that the model has a first-order phase transition between dimerized and Neel-ordered ground states. Furthermore, when a magnetic field is applied in the dimerized phase, magnetization plateaus develop at commensurate values of the magnetization. We also discuss various aspects of the phase diagram and properties of this model away from this exactly soluble line, which include gap-closing continuous transitions between dimerized and magnetically ordered phases.

Dispersion and symmetry of bound states in the shastry-sutherland model

Bound states made from two triplet excitations on the Shastry-Sutherland lattice are investigated. Based on the perturbative unitary transformation by flow equations quantitative properties like dispersions and qualitative properties like symmetries are determined. The high order results [up to (J2/J1)(14)] permit one to fix the parameters of SrCu2(BO3)(2) precisely: J1 = 6.16(10) meV, x J2/J1 = 0.603(3), J( perpendicular) = 1.3(2) meV. At the border of the magnetic Brillouin zone a general double degeneracy is derived. An unexpected instability in the triplet channel at x = 0.63 indicates a transition towards another phase. The possible nature of this phase is discussed.