The collective behavior of correlated electrons in the VO$_2-$interface layer of LaVO$_3$/SrTiO$_3$ heterostructure is studied within a quarter-filled $t_{2g}$-orbital Hubbard model on a square lattice. We argue that the ground state is ferromagnetic driven by the double exchange mechanism, and is orbitally and charge ordered due to a confined geometry and electron correlations. The orbital and charge density waves open gaps on the entire Fermi surfaces of all orbitals. The theory explains the observed insulating behavior of the $p$-type interface between LaVO$_3$ and SrTiO$_3$.
We summarize some characteristic features of the frustrated magnetic interactions in spin-orbital models adequate for cubic transition metal oxides with orbital degeneracy. A generic tendency towards dimerization, found already in the degenerate Hubbard model, is confirmed for $t_{2g}$ but not for $e_g$ systems. In the $t_{2g}$ case the quantum orbital fluctuations are more pronounced and contribute to a stronger competition between different magnetic and orbital states. Therefore the orbital liquid states exist in some undoped $t_{2g}$ systems, while in the manganites such states can be trigg…
We present a theory of the Raman scattering from the orbital wave excitations in manganese oxides. Two excitation processes of the Raman scattering are proposed. The Raman scattering cross section is formulated by using the pseudospin operator for orbital degree of freedom in a Mn ion. The Raman spectra from the orbital wave excitations are calculated and their implications in the recent experimental results reported in LaMnO$_3$ are discussed.
We present an extension of Cluster Perturbation Theory to include many body correlations associated to local e-e repulsion in real materials. We show that this approach can describe the physics of complex correlated materials where different atomic species and different orbitals coexist. The prototypical case of MnO is considered.
We argue that the 3A2 state considered by Oles in Phys. Stat. Sol. (b) 236 (2003) 281 for the d2 system occurring in the V3+ ion in V2O3 and LaVO3 as well as in Ti2+ ion in TiO and in many other oxides is wrong. The proper ground state is 3T1g - its 9-fold degeneracy is further split in a crystal by intra-atomic spin-orbit interactions and lattice distortions.
The class of transition metal compounds shows an enormous richness of physical properties, such as metal-insulator transitions, colossal magneto-resistance, super-conductivity, magneto-optics and spin-depend transport. It now becomes more and more clear that in order to describe transition metal compounds the charge, orbital, spin and lattice degrees of freedom should all be taken into account. With the recognition that the local orbital occupation plays an important role in many of the transition metal compounds there is a need for experimental techniques that can measure the orbital occupati…
An explicit expression for the Kadowaki-Woods ratio in correlated metals is derived by invoking saturation of the (high-frequency) Fermi-liquid scattering rate at the Mott-Ioffe-Regel limit. Significant deviations observed in a number of oxides are quantitatively explained due to variations in carrier density, dimensionality, unit cell volume and the number of individual sheets in the Brillouin zone. A generic re-scaling of the original Kadowaki-Woods plot is also presented.
Using the example of Zn-doped La2CuO4, we demonstrate that a spinless impurity doped into a non-frustrated antiferromagnet can induce substantial frustrating interactions among the spins surrounding it. This counterintuitive result is the key to resolving discrepancies between experimental data and earlier theories. Analytic and quantum Monte Carlo studies of the impurity-induced frustration are in a close accord with each other and experiments. The mechanism proposed here should be common to other correlated oxides as well.
We discuss the notions of spin-orbital polarization and ordering in paramagnetic materials, and address their consequences in transition metal oxides. Extending the combined density functional and dynamical mean field theory scheme to the case of materials with large spin-orbit interactions, we investigate the electronic excitations of the paramagnetic phases of Sr2IrO4 and Sr2RhO4. We show that the interplay of spin-orbit interactions, structural distortions and Coulomb interactions suppresses spin-orbital fluctuations. As a result, the room temperature phase of Sr2IrO4 is a paramagnetic spin…
We investigate the magnetic instabilities of the two-dimensional model of interacting e_g electrons for hole doping away from two electrons per site in the mean-field approximation. In particular, we address the occurrence of orbitally polarized states due to the inequivalent orbitals, and their interplay with ferromagnetic and antiferromagnetic spin order. The role played by the Hund's exchange coupling J_H and by the crystal field orbital splitting E_z in stabilizing one of the competing phases is discussed in detail.
We describe a variational theory of multi-band two-dimensional electron gases that captures the interplay between electrostatic confining potentials, orbital-dependent interlayer electronic hopping and electron-electron interactions, and apply it to the d-band two-dimensional electron gases that form near perovskite oxide surfaces and heterojunctions. These multi-band two-dimensional electron gases are prone to the formation of Coulomb-interaction-driven orbitally-ordered nematic ground-states. We find that as the electron density is lowered and interaction effects strengthen, spontaneous orbi…
We study the competing phases and the phase transition phenomena in an effective spin-orbital coupled model derived for pyroxene titanium oxides ATiSi2O6 (A=Na, Li). Using the mean-field-type analysis and the numerical quantum transfer matrix method, we show that the model exhibits two different ordered states, the spin-dimer and orbital-ferro state and the spin-ferro and orbital-antiferro state. The transition between two phases is driven by the relative strength of the Hund's-rule coupling to the onsite Coulomb repulsion and/or by the external magnetic field. The ground-state phase diagram i…
In a form which include the mother compound, we studied the extended Hubbard-type model with the orbital degeneracy for any doping concentration. Meanfield phase diagram and the spin wave excitation in RPA are calculated. It turned out that a large orbital polarization is essential to reproduce the magnetic phases depending on the doping concentration. Base on this result, we discuss the spin canting, the spin wave dispersion, and spin wave stiffness from the standing point of the large orbital polarization. We also discuss the orbital fluctuation which turned out to be important in the ferrom…
The study of strong electron correlations in transition metal oxides with modern microscopy and diffraction techniques unveiled a fascinating world of nanosize textures in the spin, charge, and crystal structure. Examples range from high $T_c$ superconducting cuprates and nickelates, to hole doped manganites and cobaltites. However, in many cases the appearance of these textures is accompanied with "glassiness" and multiscale/multiphase effects, which complicate significantly their experimental verification. Here, we demonstrate how nuclear magnetic resonance may be uniquely used to probe nano…
We present our theoretical results on an effective two-band double-exchange model on a pyrochlore lattice for understanding intricate phase competition in Mo pyrochlore oxides. The model includes the twofold degeneracy of $e_g'$ orbitals under trigonal field splitting, the interorbital Coulomb repulsion, the Hund's-rule coupling between itinerant $e_g'$ electrons and localized $a_{1g}$ spins, and the superexchange antiferromagnetic interaction between the $a_{1g}$ spins. By Monte Carlo simulation with treating the Coulomb repulsion at an unrestricted-type mean-field level, we obtain the low-te…
It has long been argued that the minimal model to describe the low-energy physics of the high-Tc superconducting cuprates must include copper states of other symmetries besides the canonical x2-y2 one, in particular the z2 orbital. Experimental and theoretical estimates of the energy splitting of these states vary widely. With a novel ab initio quantum chemical computational scheme we determine these energies for a range of copper-oxides and -oxyclorides, determine trends with the apical Cu-ligand distances and find excellent agreement with recent Resonant Inelastic X-ray Scattering measuremen…
Topological band insulators which are dynamically generated by electron-electron interactions have been the- oretically proposed in two and three dimensional lattice models. We present evidence that the two-dimensional version can be stabilized in digital (111) heterostructures of transition-metal oxides as a result of purely local interactions. The topological phases are accompanied by spontaneous ordering of complex orbitals and we discuss their stability with respect to the Hund's rule coupling, Jahn-Teller interaction and inversion symmetry breaking terms. As main competitors we identify s…
The x-ray absorption near edge structure (XANES), developed in these last 40 years using synchrotron radiation, is a unique tool probing electronic correlations in complex systems via quantum many body final state effects. Multi electron excitations have been observed first in the sixties in x-ray absorption spectra of atoms and later in molecules and solids. The applications of XANES many body final states to probe unique features of electronic correlation in heavy fermions, mixed valence systems, mixed valence oxides and high temperature superconductors are discussed.
Structure with orbital degeneracy is unstable toward spontaneous distortion. Such orbital correlation usually has a much higher energy scale than spins, and therefore, magnetic transition takes place at a much lower temperature, almost independently from orbital ordering. However, when the energy scales of orbitals and spins meet, there is a possibility of spin-orbital entanglement that would stabilize novel ground state such as spin-orbital liquid and random singlet state. Here we review on such a novel spin-orbital magnetism found in the hexagonal perovskite oxide Ba$_3$CuSb$_2$O$_9$, which …
By means of neutron scattering we have determined new branches of magnetic excitations in orbitally active CoO (TN=290 K) up to 15 THz and for temperatures from 6 K to 450 K. Data were taken in the (111) direction in six single-crystal zones. From the dependence on temperature and Q we have identified several branches of magnetic excitation. We describe a model for the coupled orbital and spin states of Co2+ subject to a crystal field and tetragonal distortion.
A promising route to tailoring the electronic properties of quantum materials and devices rests on the idea of orbital engineering in multilayered oxide heterostructures. Here we show that the interplay of interlayer charge imbalance and ligand distortions provides a knob for tuning the sequence of electronic levels even in intrinsically stacked oxides. We resolve in this regard the $d$-level structure of layered Sr$_2$IrO$_4$ by electron spin resonance. While canonical ligand-field theory predicts $g_{\parallel}$-factors $\!<\!2$ for positive tetragonal distortions as present in Sr$_2$IrO$_4$…
Taking the orbital degeneracy of $e_g$ conduction bands and the Coulomb interaction into account in a double-exchange model, we investigate charge dynamics of perovskite Mn oxides by the Lancz$\ddot{\rm o}$s diagonalization method. In the metallic phase near the Mott insulator, it is found that the optical conductivity for a spin-polarized two-dimensional system exhibits a weight transfer to a broad and incoherent structure within the lower-Hubbard band together with a suppressed Drude weight. It reproduces qualitative feature of the experimental results. As an orbital effect, we find that an …
The pyrochlore oxides $A_2B_2$O$_7$ exhibit a complex interplay between geometrical frustration, electronic correlations, and spin-orbit coupling, due to the lattice structure and active charge, spin, and orbital degrees of freedom. Understanding the properties of these materials is a theoretical chalenge, because their intricate nature depends on material-specific details and quantum many-body effects. Here we review our recent studies based on first-principles calculations and quantum many-body theories for 4$d$ and 5$d$ pyrochlore oxides with $B$=Mo, Os, and Ir. In these studies, the spin-o…
We investigate the spectral properties of a hole moving in a two-dimensional Hubbard model for strongly correlated t_2g electrons. Although superexchange interactions are Ising-like, a quasi-one-dimensional coherent hole motion arises due to effective three-site terms. This mechanism is fundamentally different from the hole motion via quantum fluctuations in the conventional spin model with SU(2) symmetry. The orbital model describes also propagation of a hole in some e_g compounds, and we argue that orbital degeneracy alone does not lead to hole self-localization.
Interplay between orbital and spin degrees of freedom is theoretically studied for the phase transition to the spin-singlet state with lattice dimerization in pyroxene titanium oxides ATiSi2O6 (A=Na, Li). For the quasi one-dimensional spin-1/2 systems, we derive an effective spin-orbital-lattice coupled model in the strong correlation limit with explicitly taking account of the t_2g orbital degeneracy, and investigate the model by numerical simulation as well as the mean-field analysis. We find a nontrivial feedback effect between orbital and spin degrees of freedom; as temperature decreases, …
Resonant x-ray diffraction experiments were performed for the metallic iridium oxide IrO$_{2}$. We observed anisotropic tensor of susceptibility (ATS) scattering, the spectrum of which shows a sharp contrast between the $L_{3}$ and $L_{2}$ edges. At the $L_{3}$ edge, resonance excitations were clearly observed from the core 2$p$ orbitals to both the 5$d$ $t_{2g}$ and $e_{g}$ orbitals. In contrast, the resonance mode associated with 5$d$ $t_{2g}$ orbitals was indiscernible at the $L_{2}$ edge. This contrasting behavior indicates that Ir 5$d$ $t_{2g}$ orbitals are fairly close to the $J_{\rm eff…
We report infrared spectroscopic properties of the strongly correlated layered cobalt oxide [BiBa$_{0.66}$K$_{0.36}$O$_2$]CoO$_2$. These measurements performed on single crystals allow us to determine the optical conductivity as a function of temperature. In addition to a large temperature dependent transfer of spectral weight, an unconventional low energy mode is found. We show that both its frequency and damping scale as the temperature itself. In fact, a basic analysis demonstrates that this mode fully scales onto a function of $ω$/T up to room temperature. This behavior suggests low energy…
Filling-control metal-insulator transitions (MITs) and related electronic phase diagrams have been investigated for hole-doped vanadium oxides, Pr_{1-x}Ca_xVO_3, Nd_{1-x}Sr_xVO_3 and Y_{1-x}Ca_xVO_3, with perovskite structure. The increase of the doping level x causes the melting of the G-type (and C-type) orbital order, prior to or concomitantly with the MIT, due partly to the doped-hole motion and partly to the ramdom potential arising from the quenched disorder. In particular, the G-type spin- and C-type orbital-ordered phase present in Y_{1-x}Ca_xVO_3 disappears immediately upon hole dopin…
Manipulating the orbital state in a strongly correlated electron system is of fundamental and technological importance for exploring and developing novel electronic phases. Here, we report an unambiguous demonstration of orbital occupancy control between t2g and eg multiplets in quasi-twodimensional transition metal oxide superlattices (SLs) composed of a Mott insulator LaCoO3 and a band insulator LaAlO3. As the LaCoO3 sublayer thickness approaches its fundamental limit (i.e. one unit-cell-thick), the electronic state of the SLs changed from a Mott insulator, in which both t2g and eg orbitals …
We present the main features of the spin-orbital superexchange which describes the magnetic and optical properties of Mott insulators with orbital degrees of freedom. In contrast to the SU(2) symmetry of spin superexchange, the orbital part of the superexchange obeys the lower cubic symmetry of the lattice and is intrinsically frustrated. This intrinsic frustration and spin-orbital entanglement induce enhanced quantum fluctuations, and we point out a few situations where this leads to disordered states. Strong coupling between the spin and orbital degrees of freedom is discussed on the example…
Using exact diagonalization, we study the spin-orbit coupling and interaction-induced mixing between $t_{2g}$ and $e_g$ $d$-orbital states in a cubic crystalline environment, as commonly occurs in transition metal oxides. We make a direct comparison with the widely used $t_{2g}$ only or $e_g$ only model, depending on electronic filling. We consider all electron fillings of the $d$-shell and compute the total magnetic moment, the spin, the occupancy of each orbital, and the effective spin-orbit coupling strength (renormalized through interaction effects) in terms of the bare interaction paramet…
We have investigated the spin dynamics in the strongly correlated chain copper oxide SrCuO$_2$ for energies up to $\gtrsim 0.6$ eV using inelastic neutron scattering. We observe an acoustic band of magnetic excitations which is well described by the "Muller-ansatz" for the two-spinon continuum in the S=1/2 antiferromagnetic Heisenberg spin chain. The lower boundary of the continuum extends up to $\approx 360$ meV, which corresponds to an exchange constant $J = 226(12)$ meV. Our finding that an effective Heisenberg spin Hamlitonian adequately describes the spin sector of this 1D electron system…
We used high resolution angle-resolved photoemission spectroscopy to reveal the Fermi surface and key transport parameters of the metallic state of the layered Colossal Magnetoresistive (CMR) oxide La1.2Sr1.8Mn2O7. With these parameters the calculated in-plane conductivity is nearly one order of magnitude larger than the measured DC conductivity. This discrepancy can be accounted for by including the pseudogap which removes at least 90% of the spectral weight at the Fermi energy. Key to the pseudogap and many other properties are the parallel straight Fermi surface sections which are highly su…
We report on susceptibility measurements in the strongly correlated layered cobalt oxide [BiBa0.66K0.36O2]CoO2, which demonstrate the existence of a magnetic quantum critical point (QCP) governing the electronic properties. The investigated low frequency susceptibility displays a scaling behavior with both the temperature T and the magnetic field B ranging from the high-T non-Fermi liquid down to the low-T Fermi liquid. Whereas the inferred scaling form can be discussed within the standard framework of the quantum critical phenomena, the determined critical exponents suggest an unconventional …
The interplay of spin-orbit interactions and Coulomb correlations has become a hot topic in condensed matter theory. Here, we review recent advances in dynamical mean-field theory-based electronic structure calculations for iridates and rhodates. We stress the notion of the effective degeneracy of the compounds, which introduces an additional axis into the conventional picture of a phase diagram based on filling and on the ratio of interactions to bandwidth.
We present an exact ground state solution of a one-dimensional electronic model for transition-metal oxides in the strong coupling limit. The model contains doubly degenerated orbit for itinerant electrons and the Hund coupling between the itinerant electrons and localized spins. The ground state is proven to be a full ferromagnet for any density of electrons. Our model provides a rigorous example for metallic ferromagnetism in narrow band systems. The physical mechanism for ferromagnetism and its relevance to high-dimensional systems, like R$_{1-x}$X$_x$MnO$_3$, are discussed. Due to the orbi…
We consider a model of strongly correlated $e_g$ electrons interacting by superexchange orbital interactions in the ferromagnetic phase of LaMnO$_3$. It is found that the classical orbital order with alternating occupied $e_g$ orbitals has a full rotational symmetry at orbital degeneracy, and the excitation spectrum derived using the linear spin-wave theory is gapless. The quantum (fluctuation) corrections to the order parameter and to the ground state energy restore the cubic symmetry of the model. By applying a uniaxial pressure orbital degeneracy is lifted in a tetragonal field and one find…
Spin correlations in metallic and insulating phases of $V_2O_3$ and its derivatives are investigated using magnetic neutron scattering. Metallic samples have incommensurate spin correlations varying little with hole doping. Paramagnetic insulating samples have spin correlations only among near neighbors. The transition from either of these phases into the low temperature insulating antiferromagnetic phase is accompanied by an abrupt change of dynamic magnetic short range order. Our results support the idea that the transition into the antiferromagnetic insulator is also an orbital ordering tra…
We investigate the effects of the spin-orbit coupling (SOC) in a three-orbital impurity model with Kanamori interaction using the numerical renormalization group method. We focus on the impurity occupancy $N_d=2$ relevant to the dynamical mean-field theory studies of Hund's metals. Depending on the strength of SOC $λ$ we identify three regimes: usual Hund's impurity for $|λ|<λ_c$, van-Vleck non-magnetic impurity for $λ> λ_c$, and a $J=2$ impurity for $λ< -λ_c$. They all correspond to a Fermi liquid but with very different quasiparticle phase shifts and different physical properties. The crosso…
Magnetic and phonon excitations in the antiferromagnet CoO with an unquenched orbital angular momentum are studied by neutron scattering. Results of energy scans in several Brillouin zones in the (HHL) plane for energy transfers up to 16 THz are presented. The measurements were performed in the antiferromagnetic ordered state at 6 K (well below TN~290 K) as well as in the paramagnetic state at 450 K. Several magnetic excitation modes are identified from the dependence of their intensity on wavevector and temperature. Within a Hund's rule model the excitations correspond to fluctuations of coup…
V2O3 thin films about 10 nm thick were grown on Al2O3 (0001) by pulsed laser deposition. The XRD analysis is in agreement with R-3c space group. Some of them exhibit the metal / insulator transition characteristic of V2O3 bulk material and others samples exhibit a metallic behavior. For the latter, the XPS analysis indicates an oxidation state of +III for vanadium. There is no metal / insulator transition around 150 K in this sample and a strongly correlated Fermi liquid rho = AT2 behavior of the resistivity at low temperature is observed, with a value of A of 1.2 10-4 ohm cm, 3 times larger t…
We studied the nano-scale structure of the short-range incommensurate magnetic order in La1.5Sr0.5CoO4 by elastic neutron scattering. We find that magnetic diffuse scattering is isotropic in the a-b plane, in contrast with the naive expectation based on the popular stripe model. Indeed, charge segregation into lines favoring certain lattice direction(s) would facilitate linear stacking faults in an otherwise robust antiferromagnetism of un-doped material, leading to anisotropic disorder, with a characteristic symmetry pattern present in the neutron scattering data.
A unified approach is presented for investigating coupled spin-orbital fluctuations within a realistic three-orbital model for strongly spin-orbit coupled systems with electron fillings $n=3,4,5$ in the $t_{2g}$ sector of $d_{yz},d_{xz},d_{xy}$ orbitals. A generalized fluctuation propagator is constructed which is consistent with the generalized self-consistent Hartree-Fock approximation where all Coulomb interaction contributions involving orbital diagonal and off-diagonal spin and charge condensates are included. Besides the low-energy magnon, intermediate-energy orbiton and spin-orbiton, an…
The role of orbital ordering on metal-insulator transition of transition-metal oxides is investigated by the cluster self-consistent field approach in the strong correlation regime. A clear dependence of the insulating gap on the orbital order parameter is found in the single-particle excitation spectra. The thermal fluctuation drives the orbital order-disorder transition, diminishes the gap and leads to the metal-insulator transition. The interplay between spins and orbits results in unusual temperature dependence of the orbital polarization in the orbital insulator, which can be seen in the …
We investigate the magnetic properties of archetypal transition-metal oxides MnO, FeO, CoO and NiO under very high pressure by x-ray emission spectroscopy at the Kβline. We observe a strong modification of the magnetism in the megabar range in all the samples except NiO. The results are analyzed within a multiplet approach including charge-transfer effects. The pressure dependence of the emission line is well accounted for by changes of the ligand field acting on the d electrons and allows us to extract parameters like local d-hybridization strength, O-2p bandwidth and ionic crystal field acro…
We study the manganese oxides from the viewpoint of the strongly correlated doped Mott insulator. The magnetic ordering and the charge transport are governed by the orbital degrees of freedom, and their dimensionality is controlled by the anisotropic transfer integrals between the $e_g$ orbitals. As x increases the magnetic structure is predicted to change as $A \to F \to A \to C \to G$ (F: ferromagnet, A: layered antiferromagnet, C: rod-type antiferromagnet, G: usual antiferromagnet), in agreement with experiments. Especially the orbital is aligned as $d_{x^2-y^2}$ in the metallic A state, wh…
We investigate the frustrated magnetic interactions in cubic transition metal oxides with orbital degeneracy. The $e_g$ orbitals order easier and their ordering explains the $A$-type antiferromagnetic phase in KCuF$_3$ and LaMnO$_3$. In $t_{2g}$ systems the magnetic order changes at a transition from an orbital liquid to orbital ordered states. The fluctuations of $t_{2g}$ orbitals play a prominent role in LaVO$_3$ and YVO$_3$, where they compete with the Jahn-Teller effect and trigger the C-type antiferromagnetic order.
We highlight recent advances in the theory, materials fabrication, and experimental characterization of strongly correlated and topological states in [111] oriented transition metal oxide thin films and heterostructures, which are notoriously difficult to realize compared to their [001] oriented counterparts. We focus on two classes of complex oxides, with the chemical formula ABO3 and A2B2O7, where the B sites are occupied by an open-shell transition metal ion with a local moment, and the A sites are typically a rare earth. The [111] oriented quasi-two-dimensional lattices derived from these …
Obtaining accurate band structures of correlated solids has been one of the most important and challenging problems in first-principles electronic structure calculation. There have been promising recent active developments of wave function theory for condensed matter, but its application to band-structure calculation remains computationally expensive. In this Letter, we report the first application of the biorthogonal transcorrelated (BiTC) method: self-consistent, free from adjustable parameters, and systematically improvable many-body wave function theory, to solid-state calculations with d …
The doping induced insulator-metal transition in $La_{1-x}Sr_{x}TiO_{3}$ is studied using the ab-initio LDA+DMFT method. Combining the LDA bandstructure for the actual, distorted structure found recently with multi-orbital DMFT to treat electronic correlations, we find: $(i)$ ferro-orbital order in the Mott insulating state without orbital degeneracy, $(ii)$ a continuous filling induced transition to the paramagnetic metal (PM) with $x$, and $(iii)$ excellent quantitative agreement with published photoemission data for the case of 6% doping. Our results imply that this system can be described …
We investigated size effects on thermoelectricity in thin films of a strongly correlated layered cobaltate. At room temperature, the thermopower is independent of thickness down to 6 nm. This unusual behavior is inconsistent with the Fuchs-Sondheimer theory, which is used to describe conventional metals and semiconductors, and is attributed to the strong electron correlations in this material. Although the resistivity increases, as expected, below a critical thickness of $\sim$ 30 nm. The temperature dependent thermopower is similar for different thicknesses but resistivity shows systematic ch…
Transition metal oxides exhibit various competing phases and exotic phenomena depending on how their reaction to the rich degeneracy of the $d$-orbital. Large spin-orbit coupling (SOC) reduces this degeneracy in a unique way by providing a spin-orbital-entangled ground state for 4$d$ and 5$d$ transition metal compounds. In particular, the spin-orbital-entangled Kramers doublet, known as the $J_{\mathbf{eff}}$=1/2 pseudospin, appears in layered iridates and $α$-RuCl$_3$, manifesting a relativistic Mott insulating phase. Such entanglement, however, seems barely attainable in 3$d$ transition meta…
Density functional calculations are performed to study the magnetic order of the severely distorted square planar cupric oxide (CuO) and local spin disorder in it in the presence of the transition metal impurities M (= Cr, Mn, Fe, Co and Ni). The distortion in the crystal structure, arisen to reduce the band energy by minimizing the covalent interaction, creates two crisscrossing zigzag spin-1/2 chains. From the spin dimer analysis we find that while the spin chain along [10$\bar 1$] has strong Heisenberg type antiferromagnetic coupling (J ~ 127 meV), along [101] it exhibits weak, but robust, …
Present work demonstrates the formation of spin-orbital polarons in electron doped copper oxides, that arise due to doping-induced polarisation of the oxygen orbitals in the CuO$_2$ planes. The concept of such polarons is fundamentally different from previous interpretations. The novel aspect of spin-orbit polarons is best described by electrons becoming self-trapped in one-dimensional channels created by polarisation of the oxygen orbitals. The one-dimensional channels form elongated filaments with two possible orientations, along the diagonals of the elementary CuO$_2$ square plaquette. As t…
We show that the recently proposed S=2 bond model with orbital degrees of freedom for insulating V$_{2}$O$_{3}$ not only explains the anomalous magnetic ordering, but also other mysteries of the magnetic phase transition. The model contains an additional orbital degree of freedom that exhibits a zero temperature quantum phase transtion in the Ising universality class.
X-ray resonant scattering at the K-edge of transition metal oxides is shown to measure the orbital order parameter, supposed to accompany magnetic ordering in some cases. Virtual transitions to the 3d-orbitals are quadrupolar in general. In cases with no inversion symmetry, such as V$_2$O$_3$, treated in detail here, a dipole component enhances the resonance. Hence, we argue that the detailed structure of orbital order in V$_2$O$_3$ is experimentally accessible.
Two pathways to break the insulating state in a correlated transition metal oxide
GREMAN - UMR7347 CNRS, Université de Tours, INSA Centre Val de Loire（图尔大学）；Université de Rennes, CNRS, IPR (Institut de Physique de Rennes) - UMR 6251（雷恩大学）；DYNACOM IRL2015 University of Tokyo - CNRS - UR1（东京大学）；European Synchrotron Radiation Facility（欧洲同步辐射装置）；Department of Materials Science, Institute of Pure and Applied Sciences, University of Tsukuba（筑波大学）；Department of Chemistry, School of Science, The University of Tokyo（东京大学）；Nantes Université, CNRS, Institut des Matériaux Jean Rouxel, IMN, UMR 6502（南特大学）
