Structural and magnetic aspects of the metal insulator transition in Ca2−x_{2-x}Srx_xRuO4_4

The phase diagram of Ca$_{2-x}$Sr$_x$RuO$_4$ has been studied by neutron diffraction on powder and single-crystalline samples. The experiments reveal antiferromagnetic order and structural distortions characterized by tilts and rotations of the RuO$_6$-octahedra. There is strong evidence that the structural details of the isovalent samples tune the magnetic as well as the electronic behavior. In particular we observe for low Sr-concentration a metal insulator transition associated with a structural change and magnetic ordering

Orbital Switching and the First-Order Insulator-Metal Transition in Paramagnetic V_2O_3

The first-order metal-insulator transition (MIT) in paramagnetic $V_{2}O_{3}$ 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: 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 $(a_{1g},e_{g1}^{\pi}, e_{g2}^{\pi})$ 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.Comment: 4 pages, 4 figures, submitted to PR

Anomalous spin density distribution on oxygen and Ru in Ca1.5_{1.5}Sr0.5_{0.5}RuO4_4: A polarised neutron diffraction study

By means of polarized neutron diffraction in a magnetic field of 7.0 T at 1.6 K an anomalously large magnetization density is observed on the in-plane oxygen in Ca$_{1.5}$Sr$_{0.5}$RuO$_4$. Field-induced moments of different ions are determined by refinement on the flipping ratios, yielding $\mu$$_{Ru}$ = 0.346(11) $\mu$$_B$, $\mu_{O1}$ = 0.076(6) $\mu$$_B$ and $\mu_{O2}$ = 0.009(6) $\mu$$_B$. The moment on the oxygen arises from the strong hybridization between the Ru-4d and O-2p orbitals. %The maximum entropy method is used for the %reconstruction of the magnetization density and reveals a strongly anisotropic The maximum entropy magnetization density reconstruction reveals a strongly anisotropic density at the Ru site, consistent with the distribution of the {\it xy} ($t_{2g}$ band) {\it d}-orbitals.Comment: 4 pages 3 figure

Orbital and spin correlations in Ca2−x_{2-x}Srx_xRuO4_4: A mean field study

The alloy Ca$_{2-x}$Sr$_x$RuO$_4$ exhibits a complex phase diagram with peculiar magnetic metallic phases. In this paper some aspects of this alloy are discussed based on a mean field theory for an effective Kugel-Khomskii model of localized orbital and spin degrees of freedom. This model results from an orbital selective Mott transition which in the three-band system localized two orbitals while leaving the third one itinerant. Special attention is given to the region around a structure quantum phase transition at $x \approx 0.5$ where the crystal lattice changes from tetragonal to orthorhombic symmetry while leaving the system metallic. This transition yields, a change from ferromagnetic to antiferromagnetic spin correlations. The complete mean field phase diagram for this transition is given including orbital and spin order. The anisotropy of spin susceptibility, a consequence of spin-orbit coupling and orbital correlation, is a tell-tale sign of one of these phases. In the predominantly antiferromagnetic phase we describe a metamagnetic transition in a magnetic field and show that coupling of the itinerant band to the localized degrees of freedom yields an anomalous longitudinal magnetoresistance transition. Both phenomena are connected with the evolution of the ferromagnetic and antiferromagnetic domains in the external magnetic field and agree qualitatively with the experimental findings.Comment: 12 pages, accepted for publication in EPJ

Raman scattering studies of spin, charge, and lattice dynamics in Ca_{2-x}Sr_{x}RuO_{4} (0 =< x < 0.2)

We use Raman scattering to study spin, charge, and lattice dynamics in various phases of Ca_{2-x}Sr_{x}RuO_{4}. With increasing substitution of Ca by Sr in the range 0 =< x < 0.2, we observe (1) evidence for an increase of the electron-phonon interaction strength, (2) an increased temperature-dependence of the two-magnon energy and linewidth in the antiferromagnetic insulating phase, and (3) evidence for charge gap development, and hysteresis associated with the structural phase change, both of which are indicative of a first-order metal-insulator transition (T_{MI}) and a coexistence of metallic and insulating components for T < T_{MI}

Orbital Dependent Phase Control in Ca2-xSrxRuO4

We present first-principles studies on the orbital states of the layered perovskites Ca$_{2-x}$Sr$_x$RuO$_4$. The crossover from antiferromagnetic (AF) Mott insulator for $x < 0.2$ to nearly ferromagnetic (FM) metal at $x=0.5$ is characterized by the systematic change of the $xy$ orbital occupation. For the AF side ($x < 0.2$), we present firm evidence for the $xy$ ferro-orbital ordering. It is found that the degeneracy of $t_{2g}$ (or $e_g$) states is lifted robustly due to the two-dimensional (2D) crystal-structure, even without the Jahn-Teller distortion of RuO$_6$. This effect dominates, and the cooperative occupation of $xy$ orbital is concluded. In contrast to recent proposals, the resulting electronic structure explains well both the observed X-ray absorption spectra and the double peak structure of optical conductivity. For the FM side ($x=0.5$), however, the $xy$ orbital with half filling opens a pseudo-gap in the FM state and contributes to the spin $S$=1/2 moment (rather than $S$=1 for $x$=0.0 case) dominantly, while $yz,zx$ states are itinerant with very small spin polarization, explaining the recent neutron data consistently.Comment: 17 pages, 5 figure

Pressure-Tuned Collapse of the Mott-Like State in Ca_{n+1}Ru_nO_{3n+1} (n=1,2): Raman Spectroscopic Studies

We report a Raman scattering study of the pressure-induced collapse of the Mott-like phases of Ca_3Ru_2O_7 (T_N=56 K) and Ca_2RuO_4 (T_N=110 K). The pressure-dependence of the phonon and two-magnon excitations in these materials indicate: (i) a pressure-induced collapse of the antiferromagnetic (AF) insulating phase above P* ~ 55 kbar in Ca_3Ru_2O_7 and P* ~ 5-10 kbar in Ca_2RuO_4, reflecting the importance of Ru-O octahedral distortions in stabilizing the AF insulating phase; and (ii) evidence for persistent AF correlations above the critical pressure of Ca_2RuO_4, suggestive of phase separation involving AF insulator and ferromagnetic metal phases.Comment: 3 figure