Electron-Phonon-Driven Three-Dimensional Metallicity in an Insulating Cuprate
Edoardo Baldini, Michael A. Sentef, Swagata Acharya, Thomas Brumme, Evgeniia Sheveleva, Fryderyk Lyzwa, Ekaterina Pomjakushina, Christian Bernhard, Mark van Sch… 展开作者
Edoardo Baldini, Michael A. Sentef, Swagata Acharya, Thomas Brumme, Evgeniia Sheveleva, Fryderyk Lyzwa, Ekaterina Pomjakushina, Christian Bernhard, Mark van Schilfgaarde, Fabrizio Carbone, Angel Rubio, Cedric Weber
The role of the crystal lattice for the electronic properties of cuprates and other high-temperature superconductors remains controversial despite decades of theoretical and experimental efforts. While the paradigm of strong electronic correlations suggests a purely electronic mechanism behind the insulator-to-metal transition, recently the mutual enhancement of the electron-electron and the electron-phonon interaction and its relevance to the formation of the ordered phases have also been emphasized. Here, we combine polarization-resolved ultrafast optical spectroscopy and state-of-the-art dynamical mean-field theory to show the importance of the crystal lattice in the breakdown of the correlated insulating state in an archetypal undoped cuprate. We identify signatures of electron-phonon coupling to specific fully-symmetric optical modes during the build-up of a three-dimensional metallic state that follows charge photodoping. Calculations for coherently displaced crystal structures along the relevant phonon coordinates indicate that the insulating state is remarkably unstable toward metallization despite the seemingly large charge-transfer energy scale. This hitherto unobserved insulator-to-metal transition mediated by fully-symmetric lattice modes can find extensive application in a plethora of correlated solids.
The in-plane thermal conductivity $k$ of the two-dimensional antiferromagnetic monolayer cuprate Sr$_2$CuO$_2$Cl$_2$ is studied. Analysis of the unusual temperature dependence of $k$ reveals that at low temperatures the heat is carried by phonons, whereas at high temperatures magnetic excitations contribute significantly. Comparison with other insulating layered cuprates suggests that a large magnetic contribution to the thermal conductivity is an intrinsic property of these materials.
The magnetic interactions in one-dimensional, two-dimensional (2D) and ladder cuprates are evaluated systematically by using small Cu-O clusters. We find that the superexchange interaction J between nearest neighbor Cu spins strongly depends on Cu-O structure through the Madelung potential, and in 2D and ladder cuprates there is a four-spin interaction Jcyc, with magnitude of 10% of J. We show that Jcyc has a strong influence on the magnetic excitation in the high-energy region of 2D cuprates.
We examine two-spin (2S) and cyclic four-spin (4S) magnetic interactions in insulating ladder and two-dimensional (2D) cuprates. By a comparison of eigenstates between d-p and Heisenberg models, we evaluate magnitudes of these interactions. We find that the 4S interaction is $\sim$10% of nearest neighboring 2S interaction, and a diagonal 2S interaction is considerably small. The 4S interaction for a ladder cuprate is larger than that for 2D one, and plays an important role in the low-energy excitation. The Heisenberg ladder with the obtained 2S and 4S interactions reproduces very well the expe…
We propose angle-resolved two-photon photoemission spectroscopy (AR-2PPES) as a technique to detect the location of the bottom of the upper Hubbard band (UHB) in two-dimensional insulating cuprates. The AR-2PPES spectra are numerically calculated for small Hubbard clusters. When the pump photon excites an electron from the lower Hubbard band, the bottom of the UHB is less clear, but when an electron in the nonbonding oxygen band is excited, the bottom of the UHB can be identified clearly, accompanied with additional spectra originated from the spin-wave excitation at half filling.
The large thermal Hall conductivity recently detected in Mott insulating cuprates has been attributed to chiral neutral spin excitations. A quantum spin liquid with Majorana excitations, Chern number +/-4 and large thermal Hall conductivity is found to be an excited state of a frustrated Heisenberg model on the square lattice. Using a Majorana mean-field theory and exact diagonalizations, we explore two possible routes to achieve this chiral quantum spin liquid, an orbital effect of an applied magnetic field and spin orbit couplings as present in cuprates. In particular, we show how only the o…
A recently proposed configuration-interaction based impurity solver is used in combination with the single-site and four-site cluster dynamical mean field approximations to investigate the three-band copper oxide model believed to describe the electronic structure of high transition temperature copper-oxide superconductors. Use of the configuration interaction solver enables verification of the convergence of results with respect to the number of bath orbitals. The spatial correlations included in the cluster approximation substantially shift the metal-insulator phase boundary relative to the …
We establish a detailed phenomenology of photocarrier transport in the copper oxide plane by studying the transient terahertz photoconductivity of Sr$_2$CuO$_2$Cl$_2$ and YBa$_2$Cu$_3$O$_6$. The peak photoconductivity saturates with fluence, decays on multiple picosecond timescales, and evolves into a state characterized by activated transport. The time dependence shows little change with fluence, indicating that the decay is governed by first-order recombination kinetics. We find that most photocarriers make a negligible contribution to the dc photoconductivity, and we estimate the intrinsic …
The numerically exact diagonalization study on small clusters of the t-J model with the second- and third- neighbor hopping terms shows that a novel spin liquid state is realized around a doped hole with momentum k=(pi,0) and energy \sim 2J compared with that with (pi/2,pi/2) in insulating cuprates, where the spin and charge degrees of freedom are approximately decoupled. Our finding implies that the excitations in the insulating cuprates are mapped onto the the d-wave resonating valence bond state.
The resonant inelastic x-ray scattering spectrum in insulating cuprates is examined by using the exact diagonalization technique on small clusters in the two-dimensional Hubbard model with second and third neighbor hopping terms. When the incident photon energy is tuned near the Cu K absorption edges, we find that the features of the unoccupied upper Hubbard band can be extracted from the spectrum through an anisotropic momentum dependence. They provide an opportunity for the understanding of the different behavior of hole- and electron-doped superconductors.
Using a combination of X-ray absorption spectroscopy experiments with first principle calculations, we demonstrate that insulating KCuO_2 contains Cu in an unusually-high formal-3+ valence state, the ligand-to-metal (O to Cu) charge transfer energy is intriguingly negative (Delta~ -1.5 eV) and has a dominant (~60%) ligand-hole character in the ground state akin to the high Tc cuprate Zhang-Rice state. Unlike most other formal Cu^{3+} compounds, the Cu 2p XAS spectra of KCuO_2 exhibits pronounced 3d^8 (Cu^{3+}) multiplet structures, which accounts for ~40% of its ground state wave-function. Ab-…
We study the pump-probe response of three insulating cuprates and develop a model for its recombination kinetics. The dependence on time, fluence, and both pump and probe photon energies imply many-body recombination on femtosecond timescales, characterized by anomalously large trapping and Auger coefficients. The fluence dependence follows a universal form that includes a characteristic volume scale, which we associate with the holon-doublon excitation efficiency. This volume varies strongly with pump photon energy and peaks near twice the charge-transfer energy, suggesting that the variation…
Neutron and X-ray scattering studies have provided strong evidence for coupled spatial modulations of charge and spin densities in layered nickelates and cuprates. The accumulated results for La(2-x)Sr(x)NiO(4+d) are consistent with the strongly-modulated topological-stripe concept. Clues from Nd-doped La(2-x)Sr(x)CuO(4) suggest similar behavior for the cuprates. The experimental results are summarized, and features that conflict with an interpretation based on a Fermi-surface instability are emphasized. A rationalization for the differences in transport properties between the cuprates and nic…
One of the major puzzles regarding unconventional superconductivity is how some of the most interesting superconductors are related to an insulating phase that lies in close proximity. Here we report scanning tunneling microscopy studies of the local electronic structure of Cu doped NaFeAs across the superconductor to insulator transition. We find that in the highly insulating regime the electronic spectrum develops an energy gap with diminishing density of state at the Fermi level. The overall lineshape and strong spatial variations of the spectra are strikingly similar to that of lightly dop…
We present results from light scattering experiments on three insulating antiferromagnetic cuprates, YBa$_2$Cu$_3$O$_{6.05}$, Bi$_2$Sr$_2$YCu$_2$O$_{8+δ}$, and La$_2$CuO$_4$ as a function of polarization and excitation energy {using samples of the latest generation. From the raw data we derive symmetry-resolved spectra.} The spectral shape in $B_{1g}$ symmetry is found to be nearly universal and independent of the excitation energy. The spectra agree quantitatively with predictions by field theory [\onlinecite{Weidinger:2015}] facilitating the precise extraction of the Heisenberg coupling $J$.…
A large body of experimental data point towards a charge transfer instability of parent insulating cuprates to be their unique property. We argue that the true charge transfer gap in these compounds is as small as 0.4-0.5\,eV rather than 1.5-2.0\,eV as usually derived from the optical gap measurements. In fact we deal with a competition of the conventional (3d$^9$) ground state and a charge transfer (CT) state with formation of electron-hole dimers which evolves under doping to an unconventional bosonic system. Our conjecture does provide an unified standpoint on the main experimental findings…
Pr$_4$Ni$_3$O$_8$ is an overdoped analog of hole-doped layered cuprates. Here we show via ab initio calculations that Ce-doped Pr$_4$Ni$_3$O$_8$ (Pr$_3$CeNi$_3$O$_8$) has the same electronic structure as the antiferromagnetic insulating phase of parent cuprates. We find that substantial Ce-doping should be thermodynamically stable and that other 4+ cations would yield a similar antiferromagnetic insulating state, arguing this configuration is robust for layered nickelates of low enough valence. The analogies with cuprates at different $d$ fillings suggest that intermediate Ce-doping concentrat…
We investigate the problem of inelastic x-ray scattering in the spin$-{1/2}$ Heisenberg model on the square lattice. We first derive a momentum dependent scattering operator for the $A_{1g}$ and $B_{1g}$ polarization geometries. On the basis of a spin-wave analysis, including magnon-magnon interactions and exact-diagonalizations, we determine the qualitative shape of the spectra. We argue that our results may be relevant to help interpret inelastic x-ray scattering experiments in the antiferromagnetic phase of the cuprates.
We investigate resonant inelastic X-ray scattering (RIXS) at the O $K$-edge in insulating cuprates by means of three methods: cluster perturbation theory (CPT), Hartree--Fock approximation (HFA) and exact diagonalization (ED) method. We consider the three-band Hubbard model and show the overall momentum-dependence of the Zhang--Rice singlet (ZRS) excitation and charge-transfer excitation by the CPT combining with the perturbation scheme. A comparison of the RIXS spectra calculated using CPT and HFA reveals different momentum-dependencies through the changes in the properties of the upper Hubba…
In the framework of the generalized tight binding method we have calculated the quasiparticle band structure and the spectral functions of the undoped cuprates like $La_2 CuO_4$, $Sr_2CuO_2Cl_2$ etc. Due to spin fluctuations the in-gap state appears above the top of the valence band in the undoped antiferromagnetic insulator similar to in-gap states induced by hole doping. In the ARPES experiments the in-gap states can be detected as weak low energy satellites.
Angle resolved photoelectron spectroscopic measurements have been performed on an insulating cuprate Ca_2CuO_2Cl_2. High resolution data taken along the Γto (pi,pi) cut show an additional dispersive feature that merges with the known dispersion of the lowest binding energy feature, which follows the usual strongly renormalized dispersion of ~0.35 eV. This higher energy part reveals a dispersion that is very close to the unrenormalized band predicted by band theory. A transfer of spectral weight from the low energy feature to the high energy feature is observed as the Γpoint is approached. By c…
High-Tc superconductivity in cuprates is generally believed to arise from carrier doping an antiferromagnetic Mott (AFM) insulator. Theoretical proposals and emerging experimental evidence suggest that this process leads to the formation of intriguing electronic liquid crystal phases. These phases are characterized by ordered charge and/or spin density modulations, and thought to be intimately tied to the subsequent emergence of superconductivity. The most elusive, insulating charge-stripe crystal phase is predicted to occur when a small density of holes is doped into the charge-transfer insul…
We apply the recent wavepacket formalism developed by Ossadnik to describe the origin of the short range ordered pseudogap state as the hole doping is lowered through a critical density in cuprates. We argue that the energy gain that drives this precursor state to Mott localization, follows from maximizing umklapp scattering near the Fermi energy. To this end we show how energy gaps driven by umklapp scattering can open on an appropriately chosen surface, as proposed earlier by Yang, Rice and Zhang. The key feature is that the pairing instability includes umklapp scattering, leading to an ener…
A semi-quantitative cluster approach is developed to describe the charge transfer (CT) electron-hole excitations in insulating cuprates in a rather wide energy range up to 10- 15 eV. It generalizes the Zhang-Ng (ZN) model of CT excitons by considering the complete set of Cu3d and O2p orbitals within the CuO4 embedded molecular cluster method and by introducing one-center (intra-center) Frenkel-like and two-center (inter-center) excitons. Special attention is paid to the transition matrix element effects both in optical and electron energy loss spectra (EELS). In the latter case we obtain the m…
Insulating La1.95Sr0.05CuO4 shares with superconducting cuprates the same Fincher-Burke-like spin excitations, which usually are observed in itinerant antiferromagnets. The local spectral function satisfies omega/T scaling above ~16 K for this incommensurate insulating cuprate. Together with previous results in commensurate insulating and incommensurate superconducting cuprates, these results further support the general scaling prediction for square-lattice quantum spin S=1/2 systems. The width of incommensurate peaks in La1.95Sr0.05CuO4 scales to a similar finite value as at optimal doping, s…
The fascinating phenomenon of destabilization of charge/orbital order in Nd0.5Sr0.5MnO3 with the reduction of grain size is critically investigated. Based on our magnetic and transport experiments followed by a theoretical analysis, we analyze various possible mechanisms and try to delineate a universal scenario behind this phenomenon. We, revisit this issue and discuss the overwhelming evidence from experiments on nano and bulk manganites as well as the absence of correlation between size reduction and pressure effects on manganites. We propose a phenomenological understanding on the basis of…
High temperature superconductivity was achieved by introducing holes in a parent compound consisting of copper oxide layers separated by spacer layers. It is possible to dope some of the parent compounds with electrons, and their physical properties are bearing some similarities but also significant differences from the hole doped counterparts. Here, we use a recently developed first principles method, to study the electron doped cuprates and elucidate the deep physical reasons why their behavior is so different than the hole doped materials. We find that electron doped compounds are Slater in…
Understanding the complex phase diagram of cuprate superconductors is an outstanding challenge. The most actively studied questions surround the nature of the pseudogap and strange metal states and their relationship to superconductivity. In contrast, there is general agreement that the low energy physics of the Mott insulating parent state is well captured by a two-dimensional spin $S$ = 1/2 antiferromagnetic (AFM) Heisenberg model. However, recent observations of a large thermal Hall conductivity in several parent cuprates appear to defy this simple model and suggest proximity to a magneto-c…
We present the first ab-initio band-theory-based description of spin-compensated polarons (known as Zhang-Rice singlets) in a hole-doped cuprate, specifically one-dimensional Ca_{2+x} Y_{2-x} Cu_5 O_10. Zhang-Rice singlets are many-particle configurations relevant to the exotic behavior of hole-doped cuprates, stemming from spontaneous charge localization. They appear in our case-study material above a threshold doping, successively turning the insulating undoped antiferromagnet into a gap insulator, a singlet-rich metallic paramagnet, and finally, a singlet-saturated insulating diamagnet.
We present an $\textit{ab initio}$ study of the excitonic states of a prototypical high-temperature superconductor La$_2$CuO$_4$ and compare them to the isostructural single-layer nickelate La$_2$NiO$_4$. Key difference in the low-energy electronic structure leads to very different excitonic behavior. Excitons in La$_2$CuO$_4$ are delocalized and can freely move in the CuO$_2$ plane without disturbing the antiferromagnetic order. In contrast, in La$_2$NiO$_4$ we find the low-lying excitonic states to be extremely localized, producing a nearly flat dispersion. The theoretically obtained exciton…
Ab initio band theory including correlations due to intra-atomic repulsion is applied to study charge disproportionation and charge- and spin-ordering in insulating Na$_{0.5}$CoO$_2$. Various ordering patterns (zigzag and two striped) for four-Co supercells are analyzed before focusing on the observed "out-of-phase stripe" pattern of antiferromagnetic Co$^{4+}$ spins along charge-ordered stripes. This pattern relieves frustration and shows distinct analogies with the cuprate layers: a bipartite lattice of antialigned spins, with axes at 90 degree angles. Substantial distinctions with cuprates …
We examine the effects of electron inhomogeneity on IR optical conductivity of cuprates. Nanoscopic electron inhomogeneity is believed to be inherent property of doped cuprates throughout the phase diagram beginning from electron-hole droplets in insulating parent system and ending by a topological phase separation in electron-hole bose liquid (EHBL) phase. A simple model of metal-insulator composite and effective medium theory has been used to describe the static phase separation effects. The low-frequency dynamics of topological EHBL phase in a random potential in underdoped regime has been …
The three-leg ladder has one odd-parity and two even-parity channels. At low doping these behave quite differently. Numerical calculations for a t-J model show that the initial phase upon hole doping has two components - a conducting Luttinger liquid in the odd-parity channel, coexisting with an insulating (i.e. undoped) spin liquid phase in the even-parity channels. This phase has a partially truncated Fermi surface and violates the Luttinger theorem. This coexistence of conducting fermionic and insulating paired bosonic degrees of freedom is similar to the recent proposal of Geshkenbein, Iof…
We study the evolution of the single-particle spectrum with electron doping in a scheme which adds multiple exchange of transverse spin excitations to the mean-field antiferromagnetic insulator. Away from half-filling small Fermi surface pockets appear first around the X-points, and simultaneously new spectral weight grows in the insulating gap. With further doping the in-gap states develop the character of a renormalized quasiparticle band near the chemical potential. The essential features in momentum-energy space agree well with recent studies using angle-resolved photoemission spectroscopy…
We theoretically investigate the doping evolution of the electronic state of high-Tc cuprate on both sides of the half-filling on the basis of the three-dimensional three-band Hubbard model with a layered structure using the Hartree-Fock approximation. Once a small amount of holes or electrons are doped into the half-filled state, our model exhibits the charge-transfer insulator-to-metal transition along with a chemical potential jump. At the same time, the doped holes or electrons are inhomogeneously distributed, and they tend to form clusters in the vicinity of the half-filling. This suggest…
The pseudogap phase of the underdoped cuprates is the host to a variety of novel electronic phenomenon. An example is the dc-resistivity which shows metallic behaviour in the ab-plane, while the c-axis response is insulating. We apply a model, originally formulated by Yang, Rice, and Zhang, to study the resistivity in the pseudogap phase. This model is able to reproduce the qualitative features of the resistivity, including the systematic deviations from linear behaviour for the in-plane conductivity, and the insulating behaviour along the c-axis. We compare this to the predictions of the arc …
Within the t-t'-J model, the doping dependence of charge dynamics in electron-doped cuprates is studied. The conductivity spectrum shows a pseudogap structure with a low-energy peak appearing at $ω\sim 0$ and an rather sharp midinfrared peak appearing around $ω\sim 0.3\mid t\mid$, and the resistivity exhibits a crossover from the high temperature metallic-like to low temperature insulating-like behavior in the relatively low doped regime, and a metallic-like behavior in the relatively high doped regime, in qualitative agreement with experiments. Our results also show that these unusual behavio…
We report on superconducting(SC) characteristics for oxygen-reduced Cu-based five-layered high-temperature superconductor (Cu,C)Ba2Ca4Cu5Oy(Cu-1245(OPT)), which includes five-fold outer planes (OP) and four-fold inner planes (IP).As a result of the reduction of the carrier density, the bulk SC for Cu-1245 (OPT) takes place at the nearly optimally-doped OP with Tc= 98 K that is different from previously-reported Cu-1245(OVD) where IP plays a primary role for the onset of SC. It gives an evidence that the carrier density of the optimally-doped layer determines its bulk Tc.Static antiferromagneti…
We study theoretically the resonant inelastic x-ray scattering in quasi-one-dimensional insulating copper oxides, where the incident photon energy is tuned to the Cu1s-4p absorption energy. Our attention is focused particularly on the strong momentum-transfer dependence of the spectral shape observed in recent experiments. We describe the antiferromagnetic ground state within the Hartree-Fock theory, and consider charge excitations from the ground state within the random phase approximation. By taking account of the electron correlation effects perturbatively, we obtain detailed momentum-trans…
Based on first principles calculations, the electronic structure of CuTeO$_4$ is discussed in the context of superconducting cuprates. Despite some significant crystallographic differences, we find that CuTeO$_4$ is similar to these cuprates, exhibiting a quasi two dimensional electronic structure that involves hybridized Cu-$d$ and O-$p$ states in the vicinity of the Fermi level, along with an antiferromagnetic insulating ground state. Hole doping this material by substituting Te$^{6+}$ with Sb$^{5+}$ would be of significant interest.
The origin of the weak insulating behavior of the resistivity, i.e. $ρ_{xx}\propto\ln(1/T)$, revealed when magnetic fields ($H$) suppress superconductivity in underdoped cuprates has been a longtime mystery. Surprisingly, the high-field behavior of the resistivity observed recently in charge- and spin-stripe-ordered La-214 cuprates suggests a metallic, as opposed to insulating, high-field normal state. Here we report the vanishing of the Hall coefficient in this field-revealed normal state for all $T<(2-6)T_{\mathrm{c}}^{0}$, where $T_{\mathrm{c}}^{0}$ is the zero-field superconducting transit…
Based on the Cluster Perturbation solution of the Hubbard hamiltonian for a 2-D honeycomb lattice we present quasiparticle band structures of nanoribbons at half filling as a function of the on-site electron-electron repulsion. We show that at moderate values of e-e interaction ribbons with armachair shaped edges exhibit an unexpected semimetallic behavior, recovering the original insulating character only at larger values of $U$.
The extended and standard t-J models are computationally studied on ladders and planes, with emphasis on the small J/t region. At couplings compatible with photoemission results for undoped cuprates, half-doped stripes separating $π$-shifted antiferromagnetic (AF) domains are found, as in Tranquada's interpretation of neutron experiments. Our main result is that the elementary stripe `"building-block" resembles the properties of $one$ hole at small J/t, with robust AF correlations across-the-hole induced by the local tendency of the charge to separate from the spin (G. Martins {\it et al.}, Ph…
The electronic properties of cuprate high temperature superconductors in their normal state are very two-dimensional: while transport in the ab plane is perfectly metallic, it is insulating along the c-axis, with ratios between the two exceeding 10^4. This anisotropy has been identified as one of the mysteries of the cuprates early on, and while widely different proposals exist for its microscopic origin, little is known empirically on the microscopic scale. Here, we elucidate the properties of the insulating layers with a newly developed scanning noise spectroscopy technique that can spatiall…
High resolution resonant inelastic x-ray scattering has been performed to reveal the role of lattice-coupling in a family of quasi-1D insulating cuprates, Ca$_{2+5x}$Y$_{2-5x}$Cu$_5$O$_{10}$. Site-dependent low energy excitations arising from progressive emissions of a 70 meV lattice vibrational mode are resolved for the first time, providing a direct measurement of electron-lattice coupling strength. We show that such electron-lattice coupling causes doping-dependent distortions of the Cu-O-Cu bond angle, which sets the intra-chain spin exchange interactions. Our results indicate that the lat…
We provide a set of computational experiments based on \textit{ab initio} calculations to elucidate whether a cuprate-like antiferromagnetic insulating state can be present in the phase diagram of the low-valence layered nickelate family (R$_{n+1}$Ni$_n$O$_{2n+2}$, R= rare-earth, $n=1-\infty$) in proximity to half-filling. It is well established that at $d^9$ filling the infinite-layer ($n=\infty$) nickelate is metallic, in contrast to cuprates wherein an antiferromagnetic insulator is expected. We show that for the Ruddlesden-Popper (RP) reduced phases of the series (finite $n$) an antiferrom…
We discuss the characteristic effects of the electron plasmon interaction resulting from the ~ 1 eV plasmon, which is a universal feature in the cuprates. Using the framework of a one-band tight binding model, we identify signatures of this low energy plasmon in the electronic structure of metallic overdoped Bi2212 as well as half-filled insulating SCOC. The electron-plasmon interaction is found to yield renormalizations near the Fermi energy in reasonable accord with experimental observations, and to produce dispersion anomalies at higher energies.
The charge density fluctuations and the Shrinking Fermi Liquid scenario for strange metallicity in cuprates
CNR-INFM-SMC, and Dipartimento di Fisica, Sapienza Università di Roma（罗马大学物理系）；Institute for Theoretical Physics and Astrophysics, Computational Quantum Materials, Julius-Maximilians-Universität（维尔茨堡大学理论物理与天体物理研究所）；Institut für Physik, BTU Cottbus-Senftenberg（科特布斯-森夫滕贝格技术大学物理研究所）
Using dynamical-mean-field theory for clusters, we study the two-dimensional Hubbard model in which electrons are coupled with the orthorhombic lattice distortions through the modulation in the hopping matrix. Instability towards spontaneous symmetry breaking from a tetragonal symmetric phase to an orthorhombic distorted phase is examined as a function of doping and interaction strength. A very strong instability is found in the underdoped pseudogap regime when the interaction strength is large enough to yield the Mott insulating phase at half filling. The symmetry breaking accompanies the rec…
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…
The origin of simultaneous electronic, structural and magnetic transitions in bulk rare-earth nickelates ($RE$NiO$_3$) remains puzzling with multiple conflicting reports on the nature of these entangled phase transitions. Heterostructure engineering of these materials offers unique opportunity to decouple metal-insulator transition (MIT) from the magnetic transition. However, the evolution of underlying electronic properties across these decoupled transitions remains largely unexplored. In order to address this, we have measured Hall effect on a series of epitaxial NdNiO$_3$ films, spanning a …
We investigate the double layered Sr$_{3}$(Ru$_{1-x}$Mn$_{x}$)$_{2}$O$_{7}$ and its doping-induced quantum phase transition (QPT) from a metal to an antiferromagnetic (AFM) Mott insulator. Using spectroscopic imaging with the scanning tunneling microscope (STM), we visualize the evolution of the electronic states in real- and momentum-space. We find a partial-gap in the tunneling density of states at the Fermi energy (E$_{F}$) that develops with doping to form a weak Mott insulating (Δ ~ 100meV) state. Near the QPT, we discover a spatial electronic reorganization into a commensurate checkerboa…
The thermal Hall effect, which arises when heat flows transverse to an applied thermal gradient, has become an important observable in the study of quantum materials. Recent experiments found a large thermal Hall conductivity $κ_{xy}$ in many high-temperature cuprate superconductors, including deep inside the Mott insulator, but the underlying mechanism remains unknown. Here, we uncover a surprising linear temperature dependence for the inverse thermal Hall resistivity, $1/ρ_H=-κ_{xx}^2/κ_{xy}$, in the Mott insulating cuprates $\mathrm{La_2CuO_4}$ and $\mathrm{Sr_2CuO_2Cl_2}$. We also find thi…
Electron quasiparticles play a crucial role in simplifying the description of many-body physics in solids with surprising success. Conventional Landau's Fermi-liquid and quasiparticle theories for high-temperature superconducting cuprates have, however, received skepticism from various angles. A path-breaking framework of electron fractionalization has been established to replace the Fermi-liquid theory for systems that show the fractional quantum Hall effect and the Mott insulating phenomena; whether it captures the essential physics of the pseudogap and superconducting phases of cuprates is …
We have conducted a highly precise doping controlled experiment on a thin film of the single layer cuprate Bi2Sr2-xLaxCuOy (x = 0.6), in order to observe the superconducting insulating transition (SIT). Sr2+/La3+ substitution (x = 0.6) allowed us to start from a doping state in the vicinity of the SIT, which was further finely-tuned by varying the oxygen content in very small amounts through a vacuum anneal process. Measurements of the Hall effect at 300K and of the resistance vs. T, R(T), have been performed after each treatment. Approaching the SIT from the metallic side, and with decreasing…
We propose several tests of the idea that the electron is fractionalized in the underdoped and undoped cuprates. These include the ac Josephson effect, and tunneling into small superconducting grains in the Coulomb blockade regime. In both cases, we argue that the results are qualitatively modified from the conventional ones if the insulating tunnel barrier is fractionalized. These experiments directly detect the possible existence of the chargon - a charge $e$ spinless boson - in the insulator. The effects described in this paper provide a means to probing whether the undoped cuprate (despite…
Current theoretical studies of electronic correlations in transition metal oxides typically only account for the local repulsion between d-electrons even if oxygen ligand p-states are an explicit part of the effective Hamiltonian. Interatomic interactions such as Upd between d- and (ligand) p-electrons, as well as the local interaction between p-electrons, are neglected. Often, the relative d-p orbital splitting has to be adjusted "ad hoc" on the basis of the experimental evidence. By applying the merger of local density approximation and dynamical mean field theory (LDA+DMFT) to the prototypi…
The correlated electronic structure of the infinite-layer compounds NdNiO$_2$ and SrCuO$_2$ at stoichiometry and with finite hole doping is compared. Key differences are elucidated from an advanced first-principles many-body perspective. Contrary to the charge-transfer insulating cuprate, the self-doped nickelate remains non-insulating even for large interaction strength, though the Ni-$d_{x^2-y^2}$ spectral weight is also gapped in that limit. Hybridization between Ni$(3d)$ and Nd$(5d)$ is crucial for the appearance of the self-doping band. Upon realistic hole doping, Sr$_{1-y}$CuO$_2$ shows …
The most intriguing observation of cuprate experiments is most likely the metal-insulator-crossover (MIC), seen in the underdome region of the temperature-doping phase diagram of copper-oxides under a strong magnetic field, when the superconductivity is suppressed. This MIC, which results in such phenomena as heat conductivity downturn, anomalous Lorentz ratio, nonlinear entropy, insulating ground state, nematicity- and stripe-phases and Fermi pockets, reveals the nonconventional dielectric property of the pseudogap-normal phase. Since conventional superconductivity appears from a conducting n…
A central question in the high temperature cuprate superconductors is the fate of the parent Mott insulator upon charge doping. Here we use scanning tunneling microscopy to investigate the local electronic structure of lightly doped cuprate in the antiferromagnetic insulating regime. We show that the doped charge induces a spectral weight transfer from the high energy Hubbard bands to the low energy in-gap states. With increasing doping, a V-shaped density of state suppression occurs at the Fermi level, which is accompanied by the emergence of checkerboard charge order. The new STM perspective…
