In this manuscript, recent theoretical investigations by the authors in the area of oxide multilayers are briefly reviewed. The calculations were carried out using model Hamiltonians and a variety of non-perturbative techniques. Moreover, new results are also included here. They correspond to the generation of a metallic state by mixing insulators in a multilayer geometry, using the Hubbard and Double Exchange models. For the latter, the resulting metallic state is also ferromagnetic. This illustrates how electron or hole doping via transfer of charge in multilayers can lead to the study of phase diagrams of transition metal oxides in the clean limit. Currently, these phase diagrams are much affected by the disordering standard chemical doping procedure, which introduces quenched disorder in the material.
The dynamical-mean-field method is applied to investigate the transport properties of heterostructures consisting of a strongly-correlated electron system connected to metallic leads. The spectral function inside the correlated region is sensitive to the change of the interaction strength and bias voltage. Because of this sensitivity, current vs voltage characteristics of such heterostructures are rather nonlinear regardless of the detail of the potential profile inside the correlated region. The electronic properties such as the double occupancy are also changed by the bias voltage.
We present an embedding approach based on localized basis functions which permits an efficient application of the dynamical mean field theory (DMFT) to inhomogeneous correlated materials, such as semi-infinite surfaces and heterostructures. In this scheme, the semi-infinite substrate leads connected to both sides of the central region of interest are represented via complex, energy-dependent embedding potentials that incorporate one-electron as well as many-body effects within the substrates. As a result, the number of layers which must be treated explicitly in the layer-coupled DMFT equation …
At the interface between two distinct materials desirable properties, such as superconductivity, can be greatly enhanced, or entirely new functionalities may emerge. Similar to in artificially engineered heterostructures, clean functional interfaces alternatively exist in electronically textured bulk materials. Electronic textures emerge spontaneously due to competing atomic-scale interactions, the control of which, would enable a top-down approach for designing tunable intrinsic heterostructures. This is particularly attractive for correlated electron materials, where spontaneous heterostruct…
We study the occurrence of negative differential conductance induced by resonance effects in a model for a multilayer heterostructure. In particular, we consider a system consisting of several correlated and non-correlated monoatomic layers, sandwiched between two metallic leads. The geometry confines electrons in wells within the heterostructures, which are connected to each other and to the leads by tunneling processes. The non-equilibrium situation is produced by applying a bias-voltage to the leads. Our results show that for specific values of the parameters resonance tunneling takes place…
An interface modification of LCMO-BTO superlattices was found to massively influence magnetic and magnetotransport properties. Moreover it determines the crystal structure of the manganite layers, changing it from orthorhombic (Pnma) for the conventional superlattice (cSL), to rhombohedral (R-3c) for the modified one (mSL). While the cSL shows extremely nonlinear ac transport, the mSL is an electrically homogeneous material. The observations go beyond an oversimplified picture of dead interface layers and evidence the importance of electronic correlations at perovskite interfaces.
Electronic phase behavior in correlated-electron systems is a fundamental problem of condensed matter physics. We argue here that the change in the phase behavior near the surface and interface, i.e., {\em electronic reconstruction}, is the fundamental issue of the correlated-electron surface or interface science. Beyond its importance to basic science, understanding of this behavior is crucial for potential devices exploiting the novel properties of the correlated systems. % We present a general overview of the field, and then illustrate the general concepts by theoretical studies of the mode…
The cyclotron resonance absorption of two-dimensional electrons in semiconductor heterostructures in high magnetic fields is investigated. It is assumed that the ionized impurity potential is a dominant scattering mechanism, and the theory explicitly takes the Coulomb correlation effect into account through the Wigner phonons. The cyclotron resonance linewidth is in quantitative agreement with the experiment in the Wigner crystal regime at T=4.2K. Similar to the cyclotron resonance theory of the charge density waves pinned by short-range impurities, the present results for the long-range scatt…
Symmetry is one of the most significant concepts in physics, and its importance has been largely manifested in phase transitions by its spontaneous breaking. In strongly correlated systems, however, mysterious and enigmatic phase transitions, inapplicable of the symmetry description, have been discovered and often dubbed hidden order transitions, as found in, $\it{e.g.}$, high-$T_C$ cuprates, heavy fermion superconductors, and quantum spin liquid candidates. Here, we report a new type of hidden order transition in a correlated heterostructure Sr$_2$VO$_3$FeAs, whose origin is attributed to an …
We investigate by means of the time-dependent Gutzwiller approximation the transport properties of a strongly-correlated slab subject to Hubbard repulsion and connected with to two metallic leads kept at a different electrochemical potential. We focus on the real-time evolution of the electronic properties after the slab is connected to the leads and consider both metallic and Mott insulating slabs. When the correlated slab is metallic, the system relaxes to a steady-state that sustains a finite current. The zero-bias conductance is finite and independent of the degree of correlations within t…
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 …
Delafossites represent natural heterostructures which can host rather different electronic characteristics in their constituting layers. The design of novel heterostructure architectures highlighting the competition between such varying layer properties is promising from the viewpoint of basic research as well as for future technological applications. By means of the combination of density functional theory and dynamical mean-field theory, we here unveil the formation of highly correlated electron states in delafossite heterostructures build from metallic PdCrO$_2$ and insulating AgCrO$_2$. Du…
For heterostructures of ultrathin, strongly correlated copper-oxide films and dielectric perovskite layers, we predict inhomogeneous electronic interface states. Our study is based on an extended Hubbard model for the cuprate film. The interface is implemented by a coupling to the electron and phonon degrees of freedom of the dielectric oxide layer. We find that electronic ordering in the film is associated with a strongly inhomogeneous polaron effect. We propose to consider the interfacial tuning as a powerful mechanism to control the charge ordering in correlated electronic systems.
We develop a microscopic theory for plasmon excitations of graphene/$α$-RuCl${_3}$ heterostructures. Within a Kondo-Kitaev model with various interactions, a heavy Fermi liquid hosting flat bands emerges in which the itinerant electrons of graphene effectively hybridize with the fractionalized fermions of the Kitaev quantum spin liquid. We find novel correlated plasmon bands induced by the interplay of flat bands and interactions and argue that our theory is consistent with the available experimental data on graphene/$α$-RuCl${_3}$ heterostructures. We predict novel plasmon branches beyond the…
We present a theoretical study of a model heterostructure for a Mott-insulator sandwiched between two band insulators, such as SrTiO3/LaTiO3. Particular emphasis is given on the interplay between magnetism and inhomogeneous charge distributions. Our mean-field analysis of the generalized Hubbard model displays numerous ordered phases in the ground-state phase diagram. In particular, we find a canted antiferromagnetic state near the interface when antiferromagnetic-ordering exists inside the Mott insulator. A checkerboard charge-ordering proposed previously is also stabilized for large long-ran…
Correlated oxide heterostructures pose a challenging problem in condensed matter research due to their structural complexity interweaved with demanding electron states beyond the effective single-particle picture. By exploring the correlated electronic structure of SmTiO$_3$ doped with few layers of SrO, we provide an insight into the complexity of such systems. Furthermore, it is shown how the advanced combination of band theory on the level of Kohn-Sham density functional theory with explicit many-body theory on the level of dynamical mean-field theory provides an adequate tool to cope with …
We examine the ballistic conduction through Au-NiMnSb-Au heterostructures consisting of up to four units of NiMnSb in the scattering region. We investigate the dependence of the transmission function computed within the local spin density approximation (LSDA) of the density functional theory (DFT) on the number of half-metallic units in the scattering region. For a single NiMnSb unit the transmission function displays a spin polarization of around 50 % in a window of 1 eV centered around the Fermi level. By increasing the number of layers an almost complete spin polarization of the transmissio…
We consider dressing of excitonic properties by strongly correlated electrons in gate controlled twisted homo-bilayer heterostructures. The combined effect of the moiré potential and the Coulomb interaction supports the formation of different strongly correlated phases depending on the filling, including charge-ordered metals or incompressible insulators at integer occupation. The coupling between excitons and electrons results in a splitting of the excitonic resonance into an attractive and a repulsive polaron peak. Analyzing the properties of the exciton-polarons across the different phases …
Anderson Lattice in Incommensurate $\bf{Nb_3Cl_8}$/Graphene van der Waals Heterostructures
Peking University（北京大学）；University of Chinese Academy of Sciences（中国科学院大学）；Songshan Lake Materials Laboratory（松山湖材料实验室）；National Institute for Materials Science（国立研究开发法人物质·材料研究机构）
We present aspects of strong electron correlation in a model of a BI/M/BI heterostructure where BI is a band insulator and M can be tuned from a metal to a Mott insulator by varying the on-site repulsion. An effective one-dimensional Schroedinger equation for the low-energy part is derived in the framework of the Kotliar-Ruckenstein slave-boson mean-field theory and solved self-consistently for a wide range of the on-site interaction strength and of the width of the sandwiched material M. In the strongly interacting limit coherent quasiparticles responsible for metallic behavior are confined t…
Continuous correlated states and dual-flatness in a moiré heterostructure
John A. Paulson School of Engineering and Applied Sciences, Harvard University（哈佛大学约翰·A·保尔森工程与应用科学学院）；Department of Physics and Astronomy, University of Manchester（曼彻斯特大学物理与天文学系）；National Graphene Institute, University of Manchester（曼彻斯特大学国家石墨烯研究所）；The Institute for Functional Intelligent Materials, National University of Singapore（新加坡国立大学功能智能材料研究所）；Research Center for Electronic and Optical Materials, National Institute for Materials Science（日本物质材料研究机构电子与光学材料研究中心）；Research Center for Materials Nanoarchitectonics, National Institute for Materials Science（日本物质材料研究机构材料纳米结构研究中心）；Henry Royce Institute for Advanced Materials（亨利·罗伊斯先进材料研究所）；Department of Physics, Washington University in St. Louis（华盛顿大学圣路易斯分校物理系）；Department of Materials Science and Engineering, National University of Singapore（新加坡国立大学材料科学与工程系）；Department of Physics, Sogang University（西江大学物理系）
An electrostatic field, which is applied to a gated high-temperature superconducting (HTSC) film, is believed to affect the film similar to charge doping. Analyzing the pairing in terms of a t-J model, we show that a coupling to electric dipoles and phonons at the interface of film and dielectric gate localizes the injected charge and leads to a superconductor-insulator transition. This results in a dramatic modification of the doping dependent phase diagram close to and above the optimal doping which is expected to shed light on recent electric field-effect experiments with HTSC cuprates.
Using a van der Waals vertical heterostructure consisting of monolayer graphene, monolayer hBN and NbSe$_2$, we have performed local characterization of induced correlated states in different configurations. At a temperature of 4.6 K, we have shown that both superconductivity and charge density waves can be induced in graphene from NbSe2 by proximity effects. By applying a vertical magnetic field, we imaged the Abrikosov vortex lattice and extracted the coherence length for the proximitized superconducting graphene. We further show that the induced correlated states can be completely blocked b…
Based on density functional theory (DFT) calculations including an on-site Hubbard $U$ term we investigate the effect of substrate-induced strain on the properties of ferrimagnetic Fe$_2$O$_3$-FeTiO$_3$ solid solutions and heterostructures. While the charge compensation mechanism through formation of a mixed \fetw, \feth-contact layer is unaffected, strain can be used to tune the electronic properties of the system, e.g. by changing the position of impurity levels in the band gap. Straining hematite/ilmenite films at the lateral parameters of Al$_{2}$O$_{3}$(0001), commonly used as a substrate…
Two dimensional materials and their heterostructures constitute a promising platform to study correlated electronic states as well as many body physics of excitons. Here, we present experiments that unite these hitherto separate efforts and show how excitons that are dynamically screened by itinerant electrons to form exciton-polarons, can be used as a spectroscopic tool to study interaction-induced incompressible states of electrons. The MoSe$_2$/hBN/MoSe$_2$ heterostructure that we study exhibits a long-period Moiré superlattice as evidenced by coherent-hole tunneling mediated avoided crossi…
In the two-dimensional electron gas (2DEG) emerging at the transition metal oxide surface and interface, it has been pointed out that the Rashba spin-orbit interaction, the momentum-dependent spin splitting due to broken inversion symmetry and atomic spin-orbit coupling, can have profound effects on electronic ordering in the spin, orbit, and charge channels, and may help give rise to exotic phenomena such as ferromagnetism-superconductivity coexistence and topological superconductivity. Although a large Rashba splitting is expected to improve experimental accessibility of such phenomena, it h…
Using interlayer interaction to control functional heterostructures with atomic-scale designs has become one of the most effective interface-engineering strategies nowadays. Here, we demonstrate the effect of a crystalline LaFeO3 buffer layer on amorphous and crystalline LaAlO3/SrTiO3 heterostructures. The LaFeO3 buffer layer acts as an energetically favored electron acceptor in both LaAlO3/SrTiO3 systems, resulting in modulation of interfacial carrier density and hence metal-to-insulator transition. For amorphous and crystalline LaAlO3/SrTiO3 heterostructures, the metal-to-insulator transitio…
We study a layered three-dimensional heterostructure in which two types of Kondo insulators are stacked alternatingly. One of them is the topological Kondo insulator SmB 6 , the other one an isostructural Kondo insulator AB 6 , where A is a rare-earth element, e.g., Eu, Yb, or Ce. We find that if the latter orders ferromagnetically, the heterostructure generically becomes a magnetic Weyl Kondo semimetal, while antiferromagnetic order can yield a magnetic Dirac Kondo semimetal. We detail both scenarios with general symmetry considerations as well as concrete tight-binding calcu-lations and show…
We develop the multi-scale ab-initio scheme for correlated electrons (MACE) for transitionmetal-oxide heterostructures, and determine the parameters of the low-energy effective model. By separating Ti t2g bands near the Fermi level from the global Kohn-Sham (KS) bands of LaAlO3/SrTiO3 which are highly entangled with each other, we are able to calculate the parameters of the low-energy effective model of the interface with the help of constrained random phase approximation (cRPA). The on-site energies of the Ti t2g orbitals in the 1stlayer is about 650 meV lower than those in the 2nd-layer. In …
Experiments demonstrating the controlled growth of oxide heterostructures have raised the prospect of realizing topologically nontrivial states of correlated electrons in low dimensions. Here, we study heterostructures consisting of {111}-bilayers of double perovskites separated by inert band insulators. In bulk, these double perovskites have well-defined local moments interacting with itinerant electrons leading to high temperature ferromagnetism. Incorporating spin-orbit coupling in the two-dimensional honeycomb geometry of a {111}-bilayer, we find a rich phase diagram with tunable ferromagn…
It is shown that LaTiO_3 in superlattices with SrTiO_3 is not a Mott insulator but a strongly correlated metal. The tetragonal lattice geometry imposed by the SrTiO_3 substrate leads to an increase of the Ti 3d t2g band width and a reversal of the t2g crystal field relative to the orthorhombic bulk geometry. Using dynamical mean field theory based on finite-temperature multi-band exact diagonalization we show that, as a result of these effects, local Coulomb interactions are not strong enough to induce a Mott transition in tetragonal LaTiO_3. The metalicity of these heterostructures is therefo…
We present a theory for charge and heat transport parallel to the interfaces of a multilayer (ML) in which the interfacing gives rise the redistribution of the electronic charges. The ensuing electrical field couples self-consistently to the itinerant electrons, so that the properties of the ML crucially depend on an interplay between the on-site Coulomb forces and the long range electrostatic forces. The ML is described by the Falicov-Kimball model and the self-consistent solution is obtained by iterating simultaneously the DMFT and the Poisson equations. This yields the reconstructed charge …
Real-Space Switching of Local Moments Driven by Quantum Geometry in Correlated Graphene Heterostructures
Universität Würzburg（维尔茨堡大学）；Würzburg-Dresden Cluster of Excellence ct.qmat（维尔茨堡-德累斯顿卓越集群 ct.qmat）；I. Institute of Theoretical Physics, Universität Hamburg（汉堡大学第一理论物理研究所）；The Hamburg Centre for Ultrafast Imaging（汉堡超快成像中心）；Department of Physics and Astronomy, Stony Brook University（石溪大学物理与天文学系）；Center for Computational Quantum Physics, Flatiron Institute（平顿研究所计算量子物理中心）
It is shown that strongly correlated electrons on frustrated lattices like pyrochlore, checkerboard or kagome lattice can lead to the appearance of closed and open strings. They are resulting from nonlocal subsidiary conditions which propagating strongly correlated electrons require. The dynamics of the strings is discussed and a number of their properties are pointed out. Some of them are reminiscent of particle physics.
The possibility of investigating the dynamics of solids on timescales faster than the thermalization of the internal degrees of freedom has disclosed novel non-equilibrium phenomena that have no counterpart at equilibrium. Transition metal oxides (TMOs) provide an interesting playground in which the correlations among the charges in the metal $d$-orbitals give rise to a wealth of intriguing electronic and thermodynamic properties involving the spin, charge, lattice and orbital orders. Furthermore, the physical properties of TMOs can be engineered at the atomic level, thus providing the platfor…
In this work, we investigate models for bulk, bi- and multilayers containing half-metallic ferromagnets (HMFs), at zero and at finite temperature, in order to elucidate the effects of strong electronic correlations on the spectral properties (density of states). Our focus is on the evolution of the finite-temperature many-body induced tails in the half-metallic gap. To this end, the dynamical mean-field theory (DMFT) is employed. For the bulk, a Bethe lattice model is solved using a matrix product states based impurity solver at zero temperature and a continuous-time quantum Monte Carlo (CT-QM…
This is a short review of recent theoretical work on magnetization plateaux in one-dimensional strongly correlated electron systems, i.e. in spin chains, spin ladders or more generally, Hubbard chains and ladders.
Thermodynamic measurements reveal that the Pauli spin susceptibility of strongly correlated two-dimensional electrons in silicon grows critically at low electron densities - behavior that is characteristic of the existence of a phase transition.
Purely electronic model for exciton-polaron formation in moiré heterostructures
Technical University of Munich（慕尼黑工业大学）；Munich Center for Quantum Science and Technology (MCQST)（慕尼黑量子科学与技术中心）；Joint Quantum Institute, University of Maryland（马里兰大学联合量子研究所）
We reexamine the Yang-Yang-Takahashi method of deriving the thermodynamic Bethe ansatz equations which describe strongly correlated electron systems of fundamental physical interest, such as the Hubbard, $s-d$ exchange (Kondo) and Anderson models. It is shown that these equations contain some additional terms which may play an important role in the physics of the systems.
This thesis describes the development of the density matrix embedding theory (DMET) and its applications to lattice strongly correlated electron problems, including a review of DMET theory and algorithms (Ch 2), investigation of finite size scaling (Ch 3), Applications to high-temperature superconductivity (Ch 4-6), a framework for finite-temperature DMET (Ch 7).
We argue that the Anderson and Kondo models turn out to be irrelevant for the description of some strongly correlated electron systems and we suggest the mechanism for the formation of many-body states (heavy fermions) being an alternative to the Kondo one. This mechanism involves the quantum tunneling of a heavy particle between the states in the double-well potential.
The effects associated with exciton Bose condensate formation in strongly correlated spin crossover systems are considered within the effective Hamiltonian obtained from the two-orbital Hubbard-Kanamori model. The collective excitations spectrum at various points of the temperature-crystal field phase diagram is calculated. The role of the electron-phonon interaction is discussed. The exciton and magnetic order photoenhancement (induction) in strongly correlated spin crossover systems a new mechanism based on the cooperative effect of electron-phonon and interatomic exchange interactions and t…
This work explores a simple approximation to describe isolated impurity scattering in a strongly correlated metal. The approximation combines conventional one electron scattering theory and the Dynamic Mean Field Theory to describe strong correlations in the host. It becomes exact in several limits, including those of very weak and very strong impurity potentials. Original electronic structure appears at the impurity site when the impurity potential strength is moderate and the host is close to the Mott transition. Our results may provide useful guidance for interpretation of scanning tunnelin…
Strongly correlated Fermi systems are among the most intriguing and fundamental systems in physics. We show that the herbertsmithite ZnCu3(OH)6Cl2 can be viewed as a new type of strongly correlated electrical insulator that possesses properties of heavy-fermion metals with one exception: it resists the flow of electric charge. We demonstrate that herbertsmithite's low temperature properties are defined by a strongly correlated quantum spin liquid made with such hypothetic particles as fermionic spinons which carry spin 1/2 and no charge. Our calculations of its thermodynamic and relaxation pro…
It has been proposed that an extended version of the Hubbard model which potentially hosts rich correlated physics may be well simulated by the transition metal dichalcogenide (TMD) moiré heterostructures. Motivated by recent reports of continuous metal-insulator transition (MIT) at half filling, as well as correlated insulators at various fractional fillings in TMD moiré heterostructures, we propose a theory for the potentially continuous MIT with fractionalized electric charges. The charge fractionalization at the MIT will lead to various experimental observable effects, such as a large crit…
In this work, we present an analytical theory of strongly correlated Wigner crystals (WCs) in the lowest Landau level (LLL) by constructing an approximate, but accurate effective two-body interaction for composite fermions (CFs) participating in the WCs. This requires integrating out the degrees of freedom of all surrounding CFs, which we accomplish analytically by approximating their wave functions by delta functions. This method produces energies of various strongly correlated WCs that are in excellent agreement with those obtained from the Monte Carlo simulation of the full CF crystal wave …
The low-temperature kinetics of the strongly correlated electron liquid inhabiting a solid is analyzed. It is demonstrated that a softly damped branch of transverse zero sound emerges when several bands cross the Fermi surface simultaneously near a quantum critical point at which the density of states diverges. Suppression of the damping of this branch occurs due to a mechanism analogous to that affecting the phonon mode in solids at room temperature, giving rise to a classical regime of transport at extremely low temperatures in the strongly correlated Fermi system.
We show how strongly correlated materials could be described within the framework of an excitonic insulator formalism, and delineate the relationship between inter- and intra-band ordering phenomena. Our microscopic model of excitons clarifies the fundamental role of Van-Hove-singularity-nesting in driving both inter- and intra-band ordering transitions, and uncovers an interesting connection with resonating-valence-bond physics.
We study a model of strongly correlated spinless fermions on a kagome lattice at 1/3 filling, with interactions described by an extended Hubbard Hamiltonian. An effective Hamiltonian in the desired strong correlation regime is derived, from which the spectral functions are calculated by means of exact diagonalization techniques. We present our numerical results with a view to discussion of possible signatures of confinement/deconfinement of fractional charges.
The recent experimental evidence in favor of stripe ordering in ferropnictides [Chuang {\it et. al.}, Science {\bf 327},181 (2010)] points to the new field of study for strongly correlated systems. Here we argue that due to the smallness of the chemical potential in ferropnictides the effects of stripe modulation are likely to be much more pronounced than in the cuprates leading to stronger degree of one-dimensionality. This may allow to treat the striped pnictides as an array of coupled one-dimensional spin liquids making them a good testing ground for various ideas concerning strongly correl…
