In complex transition metal oxide heterostructures of physically dissimilar perovskite compounds, interface phenomena can lead to novel physical properties not observed in either of their constituents. This remarkable feature opens new prospects for technological applications in oxide electronic devices based on nm-thin oxide films. Here we report on a significant electronic charge and orbital reconstruction at interfaces between YBa2Cu3O6 and SrTiO3 studied using local spin density approximation (LSDA) with intra-atomic Coulomb repulsion (LSDA+U). We show that the interface polarity results in the metallicity of cuprate-titanate superlattices with the hole carriers concentrated predominantly in the CuO2 and BaO layers and in the first interface TiO2 and SrO planes. We also find that the interface structural relaxation causes a strong change of orbital occupation of Cu 3d orbitals in the CuO2 layers. The concomitant change of Cu valency from +2 to +3 is related to the partial occupation of the Cu $3d_{3z^2-r^2}$ orbitals at the interface with SrO planes terminating SrTiO3. Interface-induced predoping and orbital reconstruction in CuO2 layers are key mechanisms which control the superconducting properties of field-effect devices developed on the basis of cuprate-titanate heterostructures.
The electronic structure of interfaces between YBa$_2$Cu$_3$O$_6$ and SrTiO$_3$ is studied using local spin density approximation (LSDA) with intra-atomic Coulomb repulsion (LSDA+U). We find a metallic state in cuprate/titanate heterostructures with the hole carriers concentrated substantially in the CuO$_2$-layers and in the first interface TiO$_2$ and SrO planes. This effective interface doping appears due to the polarity of interfaces, caused by the first incomplete copper oxide unit cell. Interface-induced high pre-doping of CuO$_2$-layers is a key mechanism controlling the superconducting…
We present a theory of the collective orbital excitation termed orbital wave in perovskite titanates and vanadates with the triply degenerate $t_{2g}$ orbitals. The dispersion relations of the orbital waves for the orbital ordered LaVO$_3$, YVO$_3$ and YTiO$_3$ are examined in the effective spin-orbital coupled Hamiltonians associated with the Jahn-Teller type couplings. We propose possible scattering processes for the Raman and inelastic neutron scatterings from the orbital wave and calculate the scattering spectra for titanates and vanadates. It is found that both the excitation spectra and …
We investigate the collective behavior of orbital angular momentum in the spin ferromagnetic state of a Mott insulator with $t_{2g}$ orbital degeneracy. The frustrated nature of the interactions leads to an infinite degeneracy of classical states. Quantum effects select four distinct orbital orderings. Two of them have a quadrupolar order, while the other states show in addition weak orbital magnetism. Specific predictions are made for neutron scattering experiments which might help to identify the orbital order in YTiO$_3$ and to detect the elementary orbital excitations.
Raman scattering is used to observe pronounced electronic excitations around 230 meV - well above the two-phonon range - in the Mott insulators LaTiO$_3$ and YTiO$_3$. Based on the temperature, polarization, and photon energy dependence, the modes are identified as orbital excitations. The observed profiles bear a striking resemblance to magnetic Raman modes in the insulating parent compounds of the superconducting cuprates, indicating an unanticipated universality of the electronic excitations in transition metal oxides.
High-resolution resonant inelastic x-ray scattering has been used to determine the momentum dependence of orbital excitations in Mott-insulating LaTiO$_3$ and YTiO$_3$ over a wide range of the Brillouin zone. The data are compared to calculations in the framework of lattice-driven and superexchange-driven orbital ordering models. A superexchange model in which the experimentally observed modes are attributed to two-orbiton excitations yields the best description of the data.
The effective Hamiltonian for perovskite titanates is derived by taking into account the three-fold degeneracy of $t_{2g}$ orbitals and the strong electron-electron interactions. The magnetic and orbital ordered phases are studied in the mean-field approximation applied to the effective Hamiltonian. A large degeneracy of the orbital states in the ferromagnetic phase is found in contrast to the case of the doubly degenerate $e_g$ orbitals. Lifting of this orbital degeneracy due to lattice distortions and spin-orbit coupling is examined. A general form for the scattering cross section of the res…
A spin-orbital superexchange Hamiltonian in a Mott insulator with $t_{2g}$ orbital degeneracy is investigated. More specifically, we focus on a spin ferromagnetic state of the model and study a collective behavior of orbital angular momentum. Orbital order in the model occurs in a nontrivial way -- it is stabilized exclusively by quantum effects through the order-from-disorder mechanism. Several energetically equivalent orbital orderings are identified. Some of them are specified by a quadrupole ordering and have no unquenched angular momentum at low energy. Other states correspond to a noncol…
We show that oxygen vacancies at titanate interfaces induce a complex multiorbital reconstruction which involves a lowering of the local symmetry and an inversion of t2g and eg orbitals resulting in the occupation of the eg orbitals of Ti atoms neighboring the O vacancy. The orbital reconstruction depends strongly on the clustering of O vacancies and can be accompanied by a magnetic splitting between the local eg orbitals with lobes directed towards the vacancy and interface dxy orbitals. The reconstruction generates a two-dimensional interface magnetic state not observed in bulk SrTiO3. Using…
We consider driving multi-orbital Mott insulators using laser radiation. We derive general expressions for periodically driven spin-orbital models using time-dependent perturbation theory in the strong interaction limit. We show that the effective exchange interactions of the Floquet spin-orbital Hamiltonian are highly tunable via variations of the frequency, amplitude, and polarization of the laser. We also take the effect of finite bandwidth of excitations into account and study possible heating effects. We further apply our formalism to orthorhombic titanates YTiO$_3$ and LaTiO$_3$ based on…
A possible mechanism for the removal of the orbital degeneracy in RTiO3 (where R=La, Y, ...) is considered. The calculation is based on the Kugel-Khomskii Hamiltonian for electrons residing in the t2g orbitals of the Ti ions, and uses a self-consistent pe rturbation expansion in the interaction between the orbital and the spin degrees of freedom. The latter are assumed to be ordered in a Neel state, brought about by delicate interactions that are not included in the Kugel-Khomskii Hamiltonian. Within our model calculations, each of the t2g bands is found to acquire a finite, temperature-depend…
Combining macroscopic and diffraction methods we have studied the electric, magnetic and struc- tural properties of RE_(1-x)Ca_xTiO_3 (RE=Y, Er, Lu) focusing on the concentration range near the metal-insulator transition. The insulating phase, which is stabilized by a smaller rare-earth ionic ra- dius, exhibits charge order with a predominant occupation of the dxy orbital. The charge and orbital ordering explains the broad stability range of the insulating state in RE_(1-x)Ca_xTiO_3 with smaller rare-earth ions. The strong modulation of the Ti-O bond distances indicates sizeable modulation of …
We show that the Bloch states in the conduction band of SrTiO$_3$ arise from the interplay between highly anisotropic hopping in sub-bands derived from the Ti $t_{2g}$ orbitals and spin-orbit coupling that mixes these orbitals. Because of the nearly flat-band characteristics for one of the principal axes, at sufficiently high doping these Bloch states become unstable with respect to electron interactions, resulting in Mott-like singlet correlations. These findings may be relevant to the anomalous electronic properties of SrTiO$_3$, including its unusual superconductivity.
We utilize a 1d Hubbard model to show that the superconductivity in cuprate superconductors likely arises due to the orbital entanglement between holes in the copper oxide plane mediated by orbitally-selective charge hopping. The main role of doping required to achieve superconductivity in cuprates is to suppress the Mott correlations and orbital ordering. The proposed mechanism explains superconductivity in other unconventional superconductors, and provides guidance in the search for new high-temperature superconductors.
Doping the distorted-perovskite Mott insulators LaTiO$_3$ and GdTiO$_3$ with a single SrO layer along the [001] direction gives rise to a rich correlated electronic structure. A realistic superlattice study by means of the charge self-consistent combination of density functional theory with dynamical mean-field theory reveals layer- and temperature-dependent multi-orbital metal-insulator transitions. An orbital-selective metallic layer at the interface dissolves via an orbital-polarized doped-Mott state into an orbital-ordered insulating regime beyond the two conducting TiO$_2$ layers. We find…
Motivated by the recent report of broken time-reversal symmetry and zero momentum magnetic scattering in underdoped cuprates, we investigate under which circumstances orbital currents circulating inside a unit cell might be stabilized in extended Hubbard models that explicitly include oxygen orbitals. Using Gutzwiller projected variational wave functions that treat on an equal footing all instabilities, we show that orbital currents indeed develop on finite clusters, and that they are stabilized in the thermodynamic limit if additional interactions, e.g. strong hybridization with apical oxygen…
The nature of the effective interaction responsible for pairing in the high-temperature superconducting cuprates remains unsettled. This question has been studied extensively using the simplified single-band Hubbard model, which does not explicitly consider the orbital degrees of freedom of the relevant CuO$_2$ planes. Here, we use a dynamic cluster quantum Monte Carlo approximation to study the orbital structure of the pairing interaction in the three-band Hubbard model, which treats the orbital degrees of freedom explicitly. We find that the interaction predominately acts between neighboring…
Pressure effect is overviewed for the cuprates and carbon-based superconductors, with an emphasis on how their orbital characters are modified by pressure. For the high-Tc cuprates, we start from an observation for ambient pressure that, on top of the main orbital (dx2-y2), a hybridization with the second (dz2) orbital around the Fermi energy significantly affects Tc in the spin-fluctuation mediated pairing, where the hybridization is dominated by material parameters. We can then show that applying pressures along a, b axes enhances Tc while a c axis pressure suppresses Tc, where not only the …
The pseudogap phase of the cuprate superconductors is argued to be characterized by a hidden broken symmetry of d-wave character in the particle-hole channel that leads to staggered orbital magnetism. This proposal has many striking phenomenological consequences, but the most direct signature of this order should be visible in the neutron scattering experiments. The theoretical underpinning of these experiments is discussed.
We present evidence for the existence of a spontaneous instability towards an orbital loop-current phase in a multiorbital Hubbard model for the CuO$_2$ planes in cuprates. Contrary to the previously proposed $θ_{II}$ phase with intra-unit cell currents, the identified instability is towards a staggered pattern of intertwined current loops. The orbitally resolved current pattern thereby shares its staggered character with the proposal of d-density wave order. The current pattern will cause a Fermi surface reconstruction and the opening of a pseudogap. We argue that the pseudogap phase with tim…
Where the doped holes reside in cuprate superconductors has crucial implications for the understanding of the mechanism responsible for their high temperature superconductivity. It has been generally assumed that doped holes reside in hybridized Cu $d_{x^2-y^2}$ - O $pσ$ orbitals in the $CuO_2$ planes, based on results of density functional band structure calculations. Instead, we propose that doped holes in the cuprates reside in O $pπ$ orbitals in the plane, perpendicular to the $Cu-O$ bond, that are raised to the Fermi energy through local orbital relaxation, that is not taken into account …
We calculate the Heisenberg exchange J in the quasi-2D antiferromagnetic cuprates La2CuO4, YBa2Cu3O6, Nd2CuO4 and Sr2CuO2Cl2. We apply all-electron (MC)SCF and non-orthogonal CI calculations to [Cu2O11]18-, [Cu2O9]14-, [Cu2O7]10- and [Cu2O7Cl4]14- clusters in a model charge embedding. The (MC)SCF triplet and singlet ground states are well characterized by Cu2+ (dx2-y2) and O2-. The antiferromagnetic exchange is strongly enhanced by admixing relaxed (MC)SCF triplet and singlet excited states, in which a single electron is transferred from the central O ion to Cu. We ascribe this effect to orbit…
The minimal ingredients to explain the essential physics of layered copper-oxide (cuprates= materials remains heavily debated. Effective low energy single-band models of the copper-oxygen orbitals are widely used because there exists no strong experimental evidence supporting multiband structures. Here we report angle-resolved photoelectron spectroscopy experiments on La-based cuprates that provide direct observation of a two-band structure. This electronic structure, qualitatively consistent with density functional theory, is parametrised by a two-orbital ($d_{x^2-y^2}$ and $d_{z^2}$) tight-b…
Eight-unit-cell electronic modulations in cuprates originating from local molecular orbitals
Tsinghua University（清华大学）；Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所）；New Cornerstone Science Laboratory（新基石科学实验室）；Hefei National Laboratory（合肥国家实验室）
The single-site dynamical mean-field approximation is used to solve a model of high-Tc cuprate superconductors which includes both d_{x^2-y^2} and d_{3z^2-r^2} orbitals on the Cu as well as the relevant oxygen states. Both T (with apical oxygen) and T' (without apical oxygen) crystal structures are considered. In both phases, inclusion of the d_{3z^2-r^2} orbital is found to broaden the range of stability of the charge transfer insulating phase. For equal charge transfer energies and interaction strengths, the T' phase is found to be less strongly correlated than the T phase. For both structur…
Understanding the complex phase diagram of cuprate superconductors is a long-standing challenging problem. Recent studies have shown that orbital degrees of freedom, both Cu $e_g$ orbitals and O $p$ orbitals, are a key ingredient for a unified understanding of cuprate superconductors, including the material dependence. Here we investigate a four-band $d$-$p$ model derived from the first-principles calculations with the variational Monte Carlo method, which allows us to elucidate competing orders on an equal footing. The obtained results can consistently explain the doping dependence of superco…
Both theoretical considerations and experimental data point to a more complicated nature of the valence hole states in doped cuprates than it is predicted by Zhang-Rice model. Actually, we deal with a competition of conventional hybrid Cu 3d-O 2p $b_{1g}\propto d_{x^2 -y^2}$ state and purely oxygen nonbonding state with $e_{u}x,y \propto p_{x,y}$ symmetry. The latter reveals a non-quenched Ising-like orbital moment that gives rise to a novel spinless purely oxygen scenario of the magnetic response in doped cuprates with the oxygen localized orbital magnetic moments of the order of tenths of Bo…
In a frame of the $t-J-G$ model we derive the microscopical expression for the circulating orbital currents in layered cuprates using the anomalous correlation functions. In agreement with $μ$-on spin relaxation ($μ$SR), nuclear quadrupolar resonance (NQR) and inelastic neutron scattering(INS) experiments in YBa$_2$Cu$_3$O$_{6+x}$ we successfully explain the order of magnitude and the monotonous increase of the {\it internal} magnetic fields resulting from these currents upon cooling. However, the jump in the intensity of the magnetic fields at T$_c$ reported recently seems to indicate a non-m…
The recently discovered cuprate superconductor Ba$_2$CuO$_{3+δ}$ exhibits a high $T_c\simeq73$K at $δ\simeq0.2$. The polycrystal grown under high pressure has a structure similar to La$_2$CuO$_4$, but with dramatically different lattice parameters due to the CuO$_6$ octahedron compression. The crystal field in the compressed Ba$_2$CuO$_4$ leads to an inverted Cu $3d$ $e_g$ complex with the $d_{x^2-y^2}$ orbital sitting below the $d_{3z^2-r^2}$ and an electronic structure highly unusual compared to the conventional cuprates. We construct a two-orbital Hubbard model for the Cu $d^9$ state at hol…
Recent in-plane thermal (Nernst) and interlayer (tunnelling) transport experiments in Bi$_2$Sr$_2$CaCu$_2$O$_{8+y}$ high temperature superconductors report hugely different limiting magnetic fields. Based on pairing (and the uncertainty principle) combined with the definitions of the Zeeman energy and the magnetic length, we show that in the underdoped regime both fields convert to the same (normal state) pseudogap energy scale $T^*$ upon transformation as orbital and spin (Zeeman) critical fields, respectively. We reconcile these seemingly disparate findings invoking separated spin and charge…
We present a microscopic derivation of the nematic charge-density-wave (CDW) formation in cuprate superconductors based on the three-orbital d-p Hubbard model, by introducing the vertex correction (VC) into the charge susceptibility. The CDW instability at $q=(Δ_{FS},0)$, $(0,Δ_{FS})$ appears when the spin fluctuations are strong, due to the strong charge-spin interference represented by the VC. Here, $Δ_{FS}$ is the wavenumber between the neighboring hot spots. The obtained spin-fluctuation-driven CDW is expressed as the "intra-unit-cell orbital order" accompanied by the charge transfer betwe…
We examine the influence of Ni impurity in cuprates on the distribution of hole carriers by performing numerically exact diagonalization calculations for a model consisting of Cu3d, Ni3d, and O2p orbitals. Using realistic parameters for the system, we find that a hole is predominantly bound to O2p orbitals around the Ni impurity forming the Zhang-Rice doublet. This imposes strong restrictions on modeling Ni-substituted cuprates. We propose a resonant inelastic x-ray scattering experiment for Ni K-edge to confirm hole binding around the Ni impurity.
We develop Ginzburg-Landau approach to the problem of superconducting pairing with large momentum under screened Coulomb repulsion (eta_K-pairing). Two-component order parameter arising in this scheme can be associated with charge and orbital current degrees of freedom of the relative motion of eta_K-pair corresponding to superconducting and orbital antiferromagnetic ordered states, respectively. All basic features of the phase diagram of cuprate superconductors result directly from the eta_K-pairing concept.
Using the dx2-y2+dz2 two orbital model of the high Tc cuprates obtained from the first-principle calculation, we show that the material dependence of the Fermi surface shape can be understood by the degree of the mixture between the dx2-y2$ and the dz2 orbitals. We explain, through investigating the tightbinding hopping integrals, why some cuprates have square shaped Fermi surface, while others have more rounded ones. From this viewpoint, we explain the experimentally observed correlation between the curvature of the Fermi surface and Tc.
Our recent study has revealed that the mixture of the dz2 orbital component into the Fermi surface suppresses Tc in the cuprates such as La2CuO4. We have also shown that applying hydrostatic pressure enhances Tc due to smaller mixing of the Cu4s component. We call these the "orbital distillation" effect. In our previous study, the 4s orbital was taken into account through the hoppings in the dx2-y2 sector, but here we consider a model in which of the dx2-y2, dz2 and 4s orbitals are all considered explicitly. The present study reinforces our conclusion that smaller 4s hybridization further enha…
In the perovskite Ti oxide RTiO3 (R=rare-earth ions), the Ti t2g orbitals and spins in the 3d^1 state couple each other through the strong electron correlations, resulting in a rich variety of orbital-spin phases. The origin and nature of orbital-spin states of these Mott insulators have been intensively studied. In this article, we review the studies on orbital physics in the perovskite titanates. We focus on the following three topics: (1) the origin and nature of the ferromagnetism as well as the orbital ordering in the compounds with relatively small R ions such as GdTiO3 and YTiO3, (2) th…
In a multiorbital model of the cuprate high-temperature superconductors soft antiferromagnetic (AF) modes are assumed to reconstruct the Fermi surface to form nodal pockets. The subsequent charge ordering transition leads to a phase with a spatially modulated transfer of charge between neighboring oxygen p_x and p_y orbitals and also weak modulations of the charge density on the copper d_{x^2-y^2} orbitals. As a prime result of the AF Fermi surface reconstruction, the wavevectors of the charge modulations are oriented along the crystalline axes with a periodicity that agrees quantitatively wit…
The discovery of the charge-density-wave formation in the high-$T_c$ cuprate superconductors has activated intensive theoretical studies for the pseudogap states. However, the microscopic origin of the charge-density-wave state has been unknown so far since the many-body effects beyond the mean-field-level approximations, called the vertex corrections, are essential. Toward solving this problem, we employ the recently developed functional renormalization-group method, by which we can calculate the higher-order vertex corrections in a systematic and unbiased way with high numerical accuracy. We…
By constructing $d_{x^2-y^2}-d_{z^2}$ two-orbital models from first principles, we have obtained a systematic correlation between the Fermi surface warping and the evaluated $T_c$ for various bilayer as well as single-layer cuprates. This reveals that smaller mixture of the $d_{z^2}$ orbital component on the Fermi surface leads to both of larger Fermi surface warping and higher $T_c$. The theoretical correlation strikingly resembles a systematic plot for the experimentally observed $T_c$ against the Fermi surface warping due to Pavarini {\it et al.} [Phys. Rev. Lett. {\bf 87}, 047003 (2001)], …
We address the long-standing question of the nature of oxygen vacancies in strontium titanate, using a combination of density functional theory and dynamical mean-field theory (DFT+DMFT) to investigate in particular the effect of vacancy-site correlations on the electronic properties. Our approach uses a minimal low-energy electronic subspace including the Ti-$t_{2g}$ orbitals plus an additional vacancy-centered Wannier function, and provides an intuitive and physically transparent framework to study the effect of the local electron-electron interactions on the excess charge introduced by the …
Motivated by the widespread experimental observations of nematicity in strongly underdoped cuprate superconductors, we investigate the possibility of enhanced nematic fluctuations in the vicinity of a Mott insulator that displays Néel-type antiferromagnetic order. By performing a strong-coupling expansion of an effective model that contains both Cu-$d$ and O-$p$ orbitals on the square lattice, we demonstrate that quadrupolar fluctuations in the $p$-orbitals inevitably generate a biquadratic coupling between the spins of the $d$-orbitals. The key point revealed by our classical Monte Carlo simu…
The emergence of magnetism in otherwise nonmagnetic compounds and its underlying mechanisms have become the subject of intense research. Here we demonstrate that the nonmagnetic oxygen vacancies are responsible for an unconventional magnetic state common for titanate interfaces and surfaces. Using an effective multiorbital modelling, we find that the presence of localized vacancies leads to an interplay of ferromagnetic order in the itinerant t2g band and complex magnetic oscillations in the orbitally-reconstructed eg-band, which can be tuned by gate fields at oxide interfaces. The magnetic ph…
Recent theories of charge density wave (CDW) order in high temperature superconductors have predicted a primarily d CDW orbital symmetry. Here, we report on the orbital symmetry of CDW order in the canonical cuprate superconductors La1.875Ba0.125CuO4 (LBCO) and YBa2Cu3O6.67 (YBCO), using resonant soft x-ray scattering and a model mapped to the CDW orbital symmetry. From measurements sensitive to the O sublattice, we conclude that LBCO has predominantly s' CDW orbital symmetry, in contrast to the d orbital symmetry recently reported in other cuprates. Additionally, we show for YBCO that the CDW…
Starting with the on-site Hilbert space reduced to only three effective valence centers, nominally Cu$^{1+,2+,3+}$, we present an unified approach to the description of the local intra-unit-cell (IUC) order parameters in cuprates. Central point of the model implies the occurrence of unconventional on-site quantum superpositions of the three valent states characterized by different hole occupation, $n_h$=0,1,2, conventional spin s=1/2 for Cu$^{2+}$ and s=0 for Cu$^{1+,3+}$ centers, and different orbital symmetry:$B_{1g}$ for the ground states of the Cu$^{2+}$ center and $A_{1g}$ for the Cu$^{1+…
A unified theory for the cuprates and the iron-based superconductors is derived on the basis of common features in their electronic structures including quasi-two-dimensionality, and the large-U nature of the electron orbitals close to E_F (smaller-U hybridized orbitals reside at bonding and antibonding states away from E_F). Consequently, low-energy excitations are described in terms of auxiliary particles, representing combinations of atomic-like electron configurations, rather than electron-like quasiparticles. The introduction of a Lagrange Bose field is necessary to enable the treatments …
To address the issues of superconducting and charge properties in high-T$_c$ cuprates, we perform a quantum Monte Carlo study of an extended three-band Emery model, which explicitly includes attractive interaction $V_{OO}$ between oxygen orbitals. In the physically relevant parameter range, we find that $V_{OO}$ acts to strongly enhance the long-range part of d-wave pairing correlation, with a clear tendency to form long-range superconducting order in the thermodynamic limit. Simultaneously, increasing $|V_{OO}|$ renders a rapid increase of the nematic charge structure factor at most of waveve…
The letter deals with the spin-freezing process observed by means of NMR-NQR relaxation or by muon spin rotation in underdoped cuprate superconductors. This phenomenon, sometimes referred as coexistence of antiferromagnetic and superconducting order parameters, is generally thought to result from randomly distributed magnetic moments related to charge inhomogeneities (possibly stripes) which exhibit slowing down of their fluctuations on cooling below T$_c$ . Instead, we describe the experimental findings as due to fluctuating, vortex-antivortex, orbital currents state coexisting with d-wave su…
We revisit the problem of the spectra of two holes in a CuO$_{2}$ layer, modeled as a Cu-d$^{8}$ impurity with full multiplet structure coupled to a full O-2p band as an approximation to the local electronic structure of a hole doped cuprate. Unlike previous studies that treated the O band as a featureless bath, we describe it with a realistic tight binding model. While our results are in qualitative agreement with previous work, we find considerable quantitative changes when using the proper O-2p band structure. We also find (i) that only the ligand O-2p orbitals play an essential role, withi…
We study oxygen K-edge x-ray absorption spectroscopy (XAS) and investigate the validity of the Zhang-Rice singlet (ZRS) picture in overdoped cuprate superconductors. Using large-scale exact diagonalization of the three-orbital Hubbard model, we observe the effect of strong correlations manifesting in a dynamical spectral weight transfer from the upper Hubbard band to the ZRS band. The quantitative agreement between theory and experiment highlights an additional spectral weight reshuffling due to core-hole interaction. Our results confirm the important correlated nature of the cuprates and eluc…
Starting from the multiorbital Hubbard model for the t2g-bands of RTiO3 (R= Y, Gd, Sm, and La), where all parameters have been derived from the first-principles calculations, we construct an effective superexchange (SE) spin model, by treating transfer integrals as a perturbation. We consider four approximations for the SE interactions: (i) the canonical crystal-field (CF) theory, where the form of the the occupied t2g-orbitals is dictated by the CF splitting, and three extensions, namely (ii) the relativistic one, where occupied orbitals are confined within the lowest Kramers doublet obtained…
We report resonant inelastic x-ray scattering studies of electronic excitations in a wide variety of cuprate compounds. Specifically, we focus on the charge-transfer type excitation of an electron from a bonding molecular orbital to an antibonding molecular orbital in a copper oxygen plaquette. Both the excitation energy and the amount of dispersion are found to increase significantly as the copper oxygen bond-length is reduced. We also find that the estimated bond-length dependence of the hopping integral t_pd is much stronger than that expected from tight-binding theory.
Circulating current (CC) loops within the cuprate unit cell are proposed to play a key role in the physics of the pseudogap phase. However, main experimental observations motivated by this sophisticated proposal and seemingly supporting the CC model can be explained in frames of a simple and physically clear microscopic model. We argue that instead of a well-isolated Zhang-Rice (ZR) singlet $^1A_{1g}$ the ground state of the hole center [CuO$_4$]$^{5-}$ (cluster analog of Cu$^{3+}$ ion) in cuprates should be described by a complex $^1A_{1g}$-$^{1,3}B_{2g}$-$^{1,3}E_u$ multiplet, formed by a co…
Many complex oxides (including titanates, nickelates and cuprates) show a regime in which resistivity follows a power law in temperature ($ρ\propto T^2$). By analogy to a similar phenomenon observed in some metals at low temperature, this has often been attributed to electron-electron (Baber) scattering. We show that Baber scattering results in a $T^2$ power law only under several crucial assumptions which may not hold for complex oxides. We illustrate this with sodium metal ($ρ_\text{el-el}\propto T^2$) and strontium titanate ($ρ_\text{el-el}\not\propto T^2$). We conclude that an observation …
In order to understand the material dependence of $T_c$ within the single-layered cuprates, we study a two-orbital model that considers both $d_{x^2-y^2}$ and $d_{z^2}$ orbitals. We reveal that a hybridization of $d_{z^2}$ on the Fermi surface substantially affects $T_c$ in the cuprates, where the energy difference $ΔE$ between the $d_{x^2-y2}$ and $d_{z^2}$ orbitals is identified to be the key parameter that governs both the hybridization and the shape of the Fermi surface. A smaller $ΔE$ tends to suppress $T_c$ through a larger hybridization, whose effect supersedes the effect of diamond-sha…
Normal state orbital diamagnetism of charged bosons quantitatively accounts for recent high-resolution magnetometery results near and above the resistive critical temperature Tc of superconducting cuprates. Our parameter-free descriptions of normal state diamagnetism, Tc, upper critical fields and specific heat anomalies unambiguously support the 3D Bose-Einstein condensation at Tc of preformed real-space pairs with zero off-diagonal order parameter above Tc, at variance with phase fluctuation (or vortex) scenarios of the "normal" state of cuprates.
