We develop a strong coupling approach towards quantum magnetism in Mott insulators for Wannier obstructed bands. Despite the lack of Wannier orbitals, electrons can still singly occupy a set of exponentially-localized but nonorthogonal orbitals to minimize the repulsive interaction energy. We develop a systematic method to establish an effective spin model from the electron Hamiltonian using a diagrammatic approach. The nonorthogonality of the Mott basis gives rise to multiple new channels of spin-exchange (or permutation) interactions beyond Hartree-Fock and superexchange terms. We apply this approach to a Kagome lattice model of interacting electrons in Wannier obstructed bands (including both Chern bands and fragile topological bands). Due to the orbital nonorthogonality, as parameterized by the nearest neighbor orbital overlap $g$, this model exhibits stable ferromagnetism up to a finite bandwidth $W\sim U g$, where $U$ is the interaction strength. This provides an explanation for the experimentally observed robust ferromagnetism in Wannier obstructed bands. The effective spin model constructed through our approach also opens up the possibility for frustrated quantum magnetism around the ferromagnet-antiferromagnet crossover in Wannier obstructed bands.
Symmetry protected topological (SPT) phases are gapped phases of matter that cannot be deformed to a trivial phase without breaking the symmetry or closing the bulk gap. Here, we introduce a new notion of a topological obstruction that is not captured by bulk energy gap closings in periodic boundary conditions. More specifically, we say two bulk Hamiltonians belong to distinct boundary obstructed topological `phases' (BOTPs) if they can be deformed to each other on a system with periodic boundaries, but cannot be deformed to each other for symmetric open boundaries without closing the gap at a…
Boundary obstructed topological insulators are an unusual class of higher-order topological insulators with topological characteristics determined by the so-called Wannier bands. Boundary obstructed phases can harbor hinge/corner modes, but these modes can often be destabilized by a phase transition on the boundary instead of the bulk. While there has been much work on the stability of topological insulators in the presence disorder, the topology of a disordered Wannier band, and disorder-induced Wannier transitions have not been extensively studied. In this work, we focus on the simplest exam…
This letter extends my recent paper on antiferromagnetic NiO [Structural Distortion Stabilizing the Antiferromagnetic and Insulating Ground State of NiO, Symmetry 2020, 12(1), 56] by including also the paramagnetic phase of this compound. I report evidence that paramagnetic NiO possesses a narrow, roughly half-filled energy band that produces a nonadiabatic atomic-like motion providing the basis for a Mott insulator in the paramagnetic phase. While the atomic-like motion operating in the antiferromagnetic phase is adapted to the symmetry of the antiferromagnetic state, in the paramagnetic phas…
In this work, we explore the possibility of emergent nonequilibrium steady states arising from the electric-field-driven Mott insulator via the Keldysh-Floquet dynamical mean field theory (DMFT), which can determine the fully-interacting, nonequilibrium steady-state Green's functions with the noninteracting counterparts as an input to the DMFT self-consistency loop. Unlike the retarded component, obtaining the lesser Green's function for the noninteracting system presents an important obstacle since the thermalization of the noninteracting system still requires a precise understanding of the d…
We study the electronic properties of GaV4S8 (GVS) and GaTaSe8 (GTS), two distant members within the large family of chalcogenides AM4X8, with A={Ga, Ge}, M={V, Nb, Ta, Mo} and X={S, Se}. While all these compounds are Mott insulators, their ground state show many types of magnetic order, with GVS being ferromagnetic and GTS non-magnetic. Based on their bandstructures, calculated with Density Functional Theory methods, we compute an effective tight binding Hamiltonian in a localised Wannier basis set, for each one of the two compounds. The localised orbitals provide a very accurate representati…
We present a model example of a quantum critical behavior of renormalized single-particle Wannier function composed of Slater s-orbitals and represented in an adjustable Gaussian STO-7G basis, which is calculated for cubic lattices in the Gutzwiller correlated state near the metal-insulator transition (MIT). The discussion is carried out within the extended Hubbard model and the method of approach proposed earlier [cf. Eur. Phys. J. B {\bf 66}, 385 (2008)]. The component atomic-wave-function size, the Wannier function maximum, as well as the system energy, all scale with the increasing lattice…
We have applied a many-body Wannier functions method to theoretically calculate an excitonic optical conductivity spectrum and energy structure in a one-dimensional (1D) Mott insulator at absolute zero temperature with large system size. Focusing on full charge fluctuations associated with pairs of a holon and doublon, we employ a charge model, which is interpreted as a good effective model to investigate photoexcitations of a 1D extended Hubbard model at half-filling in the spin-charge separation picture. As a result, the theoretical spectra with appropriate broadenings qualitatively reproduc…
We study Bose-Hubbard models on tight-binding, non-Bravais lattices, with a filling of one boson per unit cell -- and thus fractional site filling. At integer filling of a unit cell neither symmetry breaking nor topological order is required, and in principle a trivial and featureless (i.e., symmetry-unbroken) insulator is allowed. We demonstrate by explicit construction of a family of wavefunctions that such a featureless Mott insulating state exists at 1/3 filling on the kagome lattice, and construct Hamiltonians for which these wavefunctions are exact ground states. We briefly comment on th…
We point out and explicitly demonstrate a close connection that exists between featureless Mott insulators and fractional quantum Hall liquids. Using magnetic Wannier states as the single-particle basis in the lowest Landau level (LLL), we demonstrate that the Hamiltonian of interacting bosons in the LLL maps onto a Hamiltonian of a featureless Mott insulator on triangular lattice, formed by the magnetic Wannier states. The Hamiltonian is remarkably simple and consists only of short-range repulsion and ring-exchange terms.
The recently introduced classification of two-dimensional insulators in terms of topological crystalline invariants has been applied so far to "obstructed" atomic insulators characterized by a mismatch between the centers of the electronic Wannier functions and the ionic positions. We extend this notion to quantum spin Hall insulators in which the ground state cannot be described in terms of time-reversal symmetric localized Wannier functions. A system equivalent to graphene in all its relevant electronic and topological properties except for a real-space obstruction is identified and studied …
Irradiation with light provides a powerful tool to interrogate, control or induce new quantum states of matter out of equilibrium, however a microscopic understanding of light-matter coupling in interacting electron systems remains a profound challenge. Here, we show that light grants a new quantum-geometric handle to steer and probe correlated quantum materials, whereby photons can couple directly to the shape and center of the maximally-localized Wannier functions that comprise the material's interacting bands, dressing both electronic motion and electronic interactions with light. Notably, …
In the series of 3d1 t2g perovskites, SrVO3--CaVO3--LaTiO3--YTiO3 the transition-metal d electron becomes increasingly localized and undergoes a Mott transition between CaVO3 and LaTiO3. By defining a low-energy Hubbard Hamiltonian in the basis of Wannier functions for the t2g LDA band and solving it in the single-site DMFT approximation, it was recently shown[1] that simultaneously with the Mott transition there occurs a strong suppression of orbital fluctuations due to splitting of the t2g levels. The present paper reviews and expands this work, in particular in the direction of exposing the…
Theory of doped Mott insulators is revisited in the light of recent understanding on the singular self-energy structure of the single-particle Green's function. The unique pole structure in the self-energy induces the high-temperature superconductivity in the anomalous part, while it generates Mott gap and pseudogap in the normal part. Here, we elucidate that fractionalization of electrons, which is exactly hold in the Mott insulator in the atomic limit, more generally produces the emergent Mott-gap fermion and dark (hidden) fermions. It does not require any spontaneous symmetry breaking. The …
Using $t_{2g}$ Wannier-functions, a low-energy Hamiltonian is derived for orthorhombic $3d^{1}$ transition-metal oxides. Electronic correlations are treated with a new implementation of dynamical mean-field theory for non-cubic systems. Good agreement with photoemission data is obtained. The interplay of correlation effects and cation covalency (GdFeO$_{3}$-type distortions) is found to suppress orbital fluctuations in LaTiO$_{3},$ and even more in YTiO$_{3}$, and to favor the transition to the insulating state.
We present a quantum critical behavior of the renormalized single-particle Wannier function, calculated in the Gutzwiller correlated state near the insulator-metal transition (IMT) for cubic lattices. The wave function size and its maximum, as well as the system energy scale with increasing lattice parameter $R$ as $R^{n}$. Such scaling is interpreted as the evidence of a dominant role of the Coulomb repulsion. Relation of the insulator-metal transition lattice-parameter value $R=R_{C}$ to the original {\em Mott criterion\} is obtained. The method is tested by comparing our results with the ex…
Excitons with large binding energies $\sim$2-3 eV in CrX$_{3}$ are historically characterized as being localized (Frenkel) excitons that emerge from the atomic $d{-}d$ transitions between the Cr-3$d$-$t_{2g}$ and $e_{g}$ orbitals. The argument has gathered strength in recent years as the excitons in recently made monolayers are found at almost the same energies as the bulk. The Laporte rule, which restricts such parity forbidden atomic transitions, can relax if, at least, one element is present: spin-orbit coupling, odd-parity phonons or Jahn-Teller distortion. While what can be classified as …
Oxygen vacancies are a common source of excess electrons in complex oxides. In Mott insulators these additional electrons can induce a metal-insulator transition (MIT), fundamentally altering the electronic properties of the system. Here we study the effect of oxygen vacancies in LaTiO3, a prototypical Mott insulator close to the MIT. We show that the introduction of oxygen vacancies creates a vacancy-related band immediately below the partially filled Ti-t2g bands. We study the effect of this additional band on the Mott MIT using a combination of density functional theory and dynamical mean-f…
The moiré superlattice formed by ABC stacked trilayer graphene aligned with a hexagonal boron nitride substrate (TG/h-BN) provides an interesting system where both the bandwidth and the topology can be tuned by an applied perpendicular electric field $D$ . Thus the TG/h-BN system can simulate both Hubbard model physics and nearly flat Chern band physics within one sample. We derive lattice models for both signs of $D$ (which controls the band topology) separately through explicit Wannier orbital construction and mapping of Coulomb interaction. When the bands are topologically trivial, we discu…
We study the effects of electronic correlations on fragile topology using dynamical mean-field theory. Fragile topological insulators (FTIs) offer obstruction to the formation of exponentially localized Wannier functions, but they can be trivialized by adding certain trivial degrees of freedom. For the same reason, FTIs do not host symmetry-protected flow of edge states between bulk bands in cylindrical boundary conditions but are expected to have a spectral flow between the fragile bands and other bands under certain twisted boundary conditions. We here analyze commonly observed effects of st…
Applying the correlated electronic structure method based on density functional theory plus the Hubbard $U$ interaction, we have investigated the tetragonal scheelite structure Mott insulator KOsO$_4$, whose $e_g^1$ configuration should be affected only slightly by spin-orbit couping (SOC). The method reproduces the observed antiferromagnetic Mott insulating state, populating the Os $d_{z^2}$ majority orbital. The quarter-filled $e_g$ manifold is characterized by a symmetry breaking due to the tetragonal structure, and the Os ion shows a crystal field splitting $Δ_{cf}$ = 1.7 eV from the $t_{2…
We study the spectral and transport properties of a Mott insulator driven by a static electric field into a non-equilibrium steady state. For the dissipation, we consider two mechanisms: Wide-band fermion reservoirs and phonons included within the Migdal approximation. The electron correlations are treated via non-equilibrium dynamical mean field theory with an impurity solver suitable for strong correlations. We find that dissipation via phonons is limited to restricted ranges of field values around Wannier-Stark resonances. To cover the full range of field strengths, we allow for a small cou…
We present a systematic study of the nonequilibrium steady states (NESS) in Mott insulators driven by DC or AC electric fields, based on the Floquet dynamical mean-field theory. The results are analyzed using a generalized tunneling formula for the current, which is reminiscent of the Meir-Wingreen formula and provides insights into the relevant physical processes. In the DC case, the spectrum of the NESSs exhibits Wannier-Stark (WS) states associated with the lower and upper Hubbard bands. In addition, there emerge WS sidebands from many-body states. Using the tunneling formula, we demonstrat…
We investigate the correlated electrons in the magic-angle twisted bilayer graphene by using the slave-rotor mean-field theory. Owing to the extended figure of Wannier orbitals, we study the two-orbital cluster Hubbard model with spin-valley fourfold degeneracy, focusing around half filling of valence bands below the neutrality point. The theory predicts multiple Mott insulator phases at fractional fillings not only for integer charges per moir{é} site, and it demonstrates that long-range electron hopping is highly suppressed because multiple-charge excitations are induced. Furthermore, the Ke…
We discuss physical properties of strongly correlated electron states for a linear chain obtained with the help of the recently proposed new method combining the exact diagonalization in the Fock space with an ab initio readjustment of the single-particle orbitals in the correlated state. The method extends the current discussion of the correlated states since the properties are obtained with varying lattice spacing. The finite system of N atoms evolves with the increasing interatomic distance from a Fermi-liquid-like state into the Mott insulator. The criteria of the localization are discusse…
A remarkable recent experiment has observed Mott insulator and proximate superconductor phases in twisted bilayer graphene when electrons partly fill a nearly flat mini-band that arises a `magic' twist angle. However, the nature of the Mott insulator, origin of superconductivity and an effective low energy model remain to be determined. We propose a Mott insulator with intervalley coherence that spontaneously breaks U(1) valley symmetry, and describe a mechanism that selects this order over the competing magnetically ordered states favored by the Hunds coupling. We also identify symmetry relat…
We study low-dimensional quantum systems with analytical and computational methods. Firstly, the one-dimensional extended $t$-$V$ model of fermions with interactions of a finite range is investigated. The model exhibits a phase transition between liquid and insulating regimes. We use various analytical approaches to generalise previous theoretical studies. We devise a strong coupling expansion to go beyond first-order perturbation theory. The method is insensitive to the presence or the lack of integrability of the system. We extract the ground state energy and critical parameters of the model…
In condensed matter physics, Kramers-Wannier duality implies that the state disordered by quantum fluctuations or temperature actually corresponds with an ordered state formed from the topological excitations of the 'original' ordered state. At first sight it might appear to be impossible to observe this dual order using means associated with the original order. Although true for Ising models, we consider in this paper the well known vortex duality, in particular in the quantum interpretation in 2+1D where it is associated with the quantum phase transition from a superfluid to a Bose Mott insu…
We design an interaction-driven topological insulator for fermionic cold atoms in an optical lattice, that is, we pose the question of whether we can realize in a continuous space a spontaneous symmetry breaking induced by the inter-atom interaction into a topological Chern insulator. Such a state, sometimes called a "topological Mott insulator", has yet to be realized in solid-state systems, since this requires, in the tight-binding model, large offsite interactions on top of a small onsite interaction. Here we overcome the difficulty by introducing a spin-dependent potential, where a spin-se…
We consider an electrostatically induced square lattice of quantum dots and study the role of electron-electron correlations in the resulting electronic features of the system. We utilize the Wannier functions methodology in order to construct Hamiltonian for interacting fermions and find that the change of the depth of the quantum dot confining potential results in a transition from a moderately-, to strong-correlated regime of the system. We obtain the approximate ground state by means of Variational Monte-Carlo method for a wide range of dopings. The values of microscopic parameters, charge…
The recently introduced topological quantum chemistry (TQC) framework has provided a description of universal topological properties of all possible band insulators in all space groups based on crystalline unitary symmetries and time reversal. While this formalism filled the gap between the mathematical classification and the practical diagnosis of topological materials, an obvious limitation is that it only applies to weakly interacting systems-which can be described within band theory. It is an open question to which extent this formalism can be generalized to correlated systems that can exh…
The double perovskite \bnoo with heptavalent Os ($d^1$) is observed to remain in the ideal cubic structure ({\it i.e.} without orbital ordering) despite single occupation of the $t_{2g}$ orbitals, even in the ferromagnetically ordered phase below 6.8 K. Analysis based on the {\it ab initio} dispersion expressed in terms of an Os $t_{2g}$-based Wannier function picture, spin-orbit coupling, Hund's coupling, and strong Coulomb repulsion shows that the magnetic OsO$_6$ cluster is near a moment-less condition due to spin and orbital compensation. Quenching (hybridization) then drives the emergence…
In this work, we investigate intrinsic magnetic properties of monolayer electrides LaBr$_{2}$ and La$_{2}$Br$_{5}$, where excess electrons do not reside at any atomic orbital and act as anions located at interstitial regions. Having demonstrated that conventional first-principles approaches are incapable of treating such non-atomic magnetic orbitals largely underestimating insulating band gaps, we construct effective electronic models in the basis of Wannier functions associated with the anionic states to unveil the microscopic mechanism underlying magnetism in these systems. Being confined at…
