Weyl semimetals are three-dimensional, topologically protected, gapless phases which show exotic phenomena such as Fermi arc surface states or negative magnetoresistance. It is an open question whether interparticle interactions can turn the topological semimetal into a topologically nontrivial Mott insulating phase. We investigate an experimentally motivated model for Weyl physics of cold atoms in optical lattices, with the main focus on interaction effects and topological properties by means of dynamical mean-field theory (DMFT). We characterize topological phases by numerically evaluating the Chern number via the Ishsikawa-Matsuyama formula for interacting phases. Within our studies, we find that the Chern numbers become trivial when interactions lead to insulating behavior. For a deeper understanding of the Weyl-semimetal-to-Mott-insulator topological phase transition, we evaluate the topological properties of quasiparticle bands as well as so-called blind bands. Our study is complementary to recent studies of Weyl semimetals with DMFT.
The Properties of the Mott insulator to superfluid phase transition are obtained through the fermionic approximation in the Jaynes-Cummings-Hubbard model on linear, square, SC, FCC, and BCC Bravais lattices. For varying excitation number and atom-cavity frequency detuning. We find that the Mott lobes and the critical hopping are not scalable only for the FCC lattice. At the large excitation number regime, the critical hopping is scalable for all the lattices and it does not depend on the detuning.
Entanglement and information are powerful lenses to probe phases transitions in many-body systems. Motivated by recent cold atom experiments, which are now able to measure the corresponding information-theoretic quantities, we study the Mott transition in the half-filled two-dimensional Hubbard model using cellular dynamical mean-field theory, and focus on two key measures of quantum correlations: entanglement entropy and mutual information. We show that they detect the first-order nature of the transition, the universality class of the endpoint, and the crossover emanating from the endpoint.
We analyze the momentum distribution function and its artificial-gauge-field dependence for the Mott insulator phases of the Hofstadter-Bose-Hubbard model. By benchmarking the results of the random-phase approximation (RPA) approach against those of the strong-coupling expansion (SCE) for the Landau and symmetric gauges, we find pronounced corrections to the former results in two dimensions.
We investigate the momentum distribution function near the Mott-Hubbard transition in the one-dimensional t1-t2 Hubbard model (the zig-zag Hubbard chain), with the density-matrix renormalization-group technique. We show that for strong interactions the Mott-Hubbard transition occurs between the metallic-phase and an insulating dimerized phase with incommensurate spin excitations, suggesting a decoupling of magnetic and charge excitations not present in weak coupling. We illustrate the signatures for the Mott-Hubbard transition and the commensurate-incommensurate transition in the insulating sp…
We propose an order parameter for the one dimensional Mott-Hubbard transition and provide numerical evidence and general theoretical arguments for the correctness of our proposal. In addition, we discuss some of the implications of this picture of the one dimensional Mott-Hubbard transition and speculate about possible higher dimensional analogs.
We investigate the nature of the interaction-driven Mott-Hubbard transition of the half-filled $t_1{-}t_2$ Hubbard model in one dimension, using a full-fledged variational Monte Carlo approach including a distance-dependent Jastrow factor and backflow correlations. We present data for the evolution of the magnetic properties across the Mott-Hubbard transition and on the commensurate to incommensurate transition in the insulating state. Analyzing renormalized excitation spectra, we find that the Fermi surface renormalizes to perfect nesting right at the Mott-Hubbard transition in the insulating…
We expose the relevance of double occupancy conservation symmetry in application of the Hubbard-I approach to strongly correlated electron systems. We propose the utility of a composite method, viz. the Hubbard-I method in conjunction with strong coupling perturbation expansion, for studying systems violating the afore--mentioned symmetry. We support this novel approach by presenting a first successful Hubbard-I type calculation for the description of the metal-insulator Mott transition in a strongly correlated electron system with conserved double occupancies, which is a constrained Hubbard H…
I investigate band and Mott insulating states in a two-band Hubbard model, with the aim of understanding the differences between the idealised one-orbital model and the more realistic multi-band case. Using a projection ansatz I show that additional orbitals suppress the metal-insulator transition, leading to a critical coupling of approximately eight times the bare band-width. I also demonstrate the effects of orbital ordering, which hinder Mott-Hubbard states and open a band gap. Since multi-band correlations are common in real materials, this work suggests that the existence of very strongl…
We investigate the Mott transitions in the multi-orbital Hubbard model at half-filling by means of the self-energy functional approach. The phase diagrams are obtained at finite temperatures for the Hubbard model with up to four-fold degenerate bands. We discuss how the first-order Mott transition points $U_{c1}$ and $U_{c2}$ as well as the critical temperature $T_c$ depend on the orbital degeneracy. It is elucidated that enhanced orbital fluctuations play a key role to control the Mott transitions in the multi-orbital Hubbard model.
We study the low energy behavior of the one dimensional Hubbard model across the Mott metal-insulator phase transition in an external magnetic field. In particular we calculate elements of the dressed charge matrix at the critical point of the Mott transition for arbitrary Hubbard repulsion and magnetization numerically and, in certain limiting cases, analytically. These results are combined with a non-perturbative effective field theory approach to reveal how the breaking of time reversal symmetry influences the Mott transition.
We calculate the one-particle density of states for the Mott-Hubbard insulating phase of the Hubbard model on a Bethe lattice in the limit of infinite coordination number. We employ the Kato-Takahashi perturbation theory around the strong-coupling limit to derive the Green function. We show that the Green function for the lower Hubbard band can be expressed in terms of polynomials in the bare hole-hopping operator. We check our technique against the exact solution of the Falicov-Kimball model and give explicit results up to and including second order in the inverse Hubbard interaction. Our res…
We present a calculation of the recombination rate of the excited holon-doublon pairs based on the two-dimensional model relevant for undoped cuprates which shows that fast processes, observed in pump-probe experiments on Mott-Hubbard insulators in picosecond range, can be explained even quantitatively with the multi-magnon emission. The precondition is the existence of the Mott-Hubbard bound exciton of the s-type. We find that its decay is exponentially dependent on the Mott-Hubbard gap and on the magnon energy, with a small prefactor which can be traced back to strong correlations and conseq…
The Hubbard model with large orbital degeneracy has recently gained relevance in the context of ultracold earth alkali like atoms. We compute its static properties in the SU(2M) symmetric limit for up to M=8 bands at half filling within dynamical mean-field theory, using the numerically exact multigrid Hirsch-Fye quantum Monte Carlo approach. Based on this unbiased data, we establish scaling laws which predict the phase boundaries of the paramagnetic Mott metal-insulator transition at arbitrary orbital degeneracy M with high accuracy.
We present experimental evidences for a ferro-electric transition in the family of quasi one- dimensional conductors (TMTTF)2X. We interpret this new transition in the frame of the combined Mott-Hubbard state taking into account the double action of the spontaneous charge disproportionation on the TMTTF molecular stacks and of the X anionic potentials.
Using the density matrix renormalization group method, we studied the ground state of the one-dimensional $S=1$ Bose-Hubbard model with local three-body interactions, which can be a superfluid or a Mott insulator state. We drew the phase diagram of this model for both ferromagnetic and antiferromagnetic interaction. Regardless of the sign of the spin-dependent coupling, we obtained that the Mott lobes area decreases as the spin-dependent strength increases, which means that the even-odd asymmetry of the two-body antiferromagnetic chain is absent for local three-body interactions. For antiferro…
Spectral properties of the two-dimensional Hubbard model near the Mott transition are investigated by using cluster perturbation theory. The Mott transition is characterized by freezing of the charge degrees of freedom in a single-particle excitation that leads continuously to the magnetic excitation of the Mott insulator. Various anomalous spectral features observed in high-temperature superconductors are explained in a unified manner as properties near the Mott transition.
We study the filling-driven Mott transition involving the metallic and paramagnetic insulating phases in SU(N) Fermi-Hubbard models, using dynamical mean-field theory (DMFT) and the numerical renormalization group (NRG) as impurity solver. The compressibility shows a striking temperature dependence: near the critical temperature, it is strongly enhanced in the metallic phase close to the insulating phase. We demonstrate that this compressibility enhancement is associated with the thermal suppression of the quasiparticle peak in the local spectral functions. We also explain that the asymmetric …
The properties of a phase with large correlation length can be strongly influenced by the underlying normal phase. We illustrate this by studying the half-filled two-dimensional Hubbard model using cellular dynamical mean-field theory with continuous-time quantum Monte Carlo. Sharp crossovers in the mechanism that favors antiferromagnetic correlations and in the corresponding local density of states are observed. These crossovers occur at values of the interaction strength $U$ and temperature $T$ that are controlled by the underlying normal-state Mott transition.
We investigate the Hubbard model on the anisotropic triangular lattice by means of the cellular dynamical mean field theory. The phase diagram determined in the Hubbard interaction versus temperature plane shows novel reentrant behavior in the Mott transition due to the competition between Fermi-liquid formation and magnetic correlations under geometrical frustration. We demonstrate that the reentrant behavior is characteristic of the Mott transition with intermediate geometrical frustration and indeed consistent with recent experimental results of organic materials.
A recent paper by Bluemer et al. [cond-mat/0609758] again criticizes earlier QMC/DMFT results by Liebsch [Phys. Rev. B {\bf 70}, 165103 (2004)]. This criticism is shown to be unfounded.
We calculate the zero-temperature gap and quasiparticle weight of the half-filled Hubbard model with a random dispersion relation. After extrapolation to the thermodynamic limit, we obtain reliable bounds on these quantities for the Hubbard model in infinite dimensions. Our data indicate that the Mott-Hubbard transition is continuous, i.e., that the quasiparticle weight becomes zero at the same critical interaction strength at which the gap opens.
We study antiferromagnetism and single-particle properties in the two-dimensional half-filled Hubbard model at low temperature. Collective spin fluctuations are governed by a non-linear sigma model that we derive from the Hubbard model for any value of the Coulomb repulsion. As the Coulomb repulsion increases, the ground state progressively evolves from a Slater to a Mott-Heisenberg antiferromagnet. At finite temperature, we find a metal-insulator transition between a pseudogap phase at weak coupling and a Mott-Hubbard insulator at strong coupling.
Mott transitions are studied in the two-dimensional Hubbard model by a non-perturbative theory of correlator projection that systematically includes spatial correlations into the dynamical mean-field approximation. Introducing a nonzero second-neighbor transfer, a first-order Mott transition appears at finite temperatures and ends at a critical point or curve.
We investigate the Mott transition in the Kagomé lattice Hubbard model using a cluster extension of dynamical mean field theory. The calculation of the double occupancy, the density of states, the static and dynamical spin correlation functions demonstrates that the system undergoes the first-order Mott transition at the Hubbard interaction $U/W \sim 1.4$ ($W$:bandwidth). In the metallic phase close to the Mott transition, we find the strong renormalization of three distinct bands, giving rise to the formation of heavy quasiparticles with strong frustration. It is elucidated that the quasipart…
We have studied the impact of non-local electronic correlations at all length scales on the Mott-Hubbard metal-insulator transition in the unfrustrated two-dimensional Hubbard model. Combining dynamical vertex approximation, lattice quantum Monte-Carlo and variational cluster approximation, we demonstrate that scattering at long-range fluctuations, i.e., Slater-like paramagnons, opens a spectral gap at weak-to-intermediate coupling -- irrespectively of the preformation of localized or short-ranged magnetic moments. This is the reason, why the two-dimensional Hubbard model is insulating at low …
We investigate the Mott transitions in two-band Hubbard models with different bandwidths. Applying dynamical mean field theory, we discuss the stability of itinerant quasi-particle states in each band. We demonstrate that separate Mott transitions occur at different Coulomb interaction strengths in general, which merge to a single transition only under special conditions. This kind of behavior may be relevant for the physics of the single-layer ruthenates, Ca$_{2-x}$Sr$_x$RuO$_4$.
We consider a square optical lattice in two dimensions and study the effects of both the strength and symmetry of spin-orbit-coupling (SOC) and Zeeman field on the ground-state, i.e., Mott insulator (MI) and superfluid (SF), phases and phase diagram, i.e., MI-SF phase transition boundary, of the two-component Bose-Hubbard model. In particular, based on a variational Gutzwiller ansatz, our numerical calculations show that the spin-orbit coupled SF phase is a nonuniform (twisted) one with its phase (but not the magnitude) of the order parameter modulating from site to site. Fully analytical insi…
We calculate the Hubbard bands for the half-filled Hubbard model on a Bethe lattice with infinite coordination number up to and including third order in the inverse Hubbard interaction. We employ the Kato--Takahashi perturbation theory to solve the self-consistency equation of the Dynamical Mean-Field Theory analytically for the single-impurity Anderson model in multi-chain geometry. The weight of the secondary Hubbard sub-bands is of fourth order so that the two-chain geometry is sufficient for our study. Even close to the Mott--Hubbard transition, our results for the Mott--Hubbard gap agree …
By comparing the responses to an in-plane magnetic field near the metal-insulator transition (MIT), we find that the observed MIT in Si MOSFETs can be described by the non-perturbative Mott-Hubbard scenario. Interrelations between independent measurables are uncovered and confirmed by replotting the experimental data. A universal critical energy scale vanishing at the MIT is extracted from the experimental data and the critical exponent found.
In view of a recent controversy we investigated the Mott-Hubbard transition in D=infinity with a novel cluster approach. i) We show that any truncated Bethe lattice of order n can be mapped exactly to a finite Hubbard-like cluster. ii) We evaluate the self-energy numerically for n=0,1,2 and compare with a series of self-consistent equation-of-motion solutions. iii) We find the gap to open continously at the critical U_c~2.5t* (t = t* / sqrt{4d}). iv) A low-energy theory for the Mott-Hubbard transition is developed and relations between critical exponents are presented.
We study the superfluid-insulator transition in Bose-Hubbard models in one-, two-, and three-dimensional cubic lattices by means of a recently proposed variational wave function. In one dimension, the variational results agree with the expected Berezinskii-Kosterlitz-Thouless scenario of the interaction-driven Mott transition. In two and three dimensions, we find evidences that, across the transition,most of the spectral weight is concentrated at high energies, suggestive of pre-formed Mott-Hubbard side-bands. This result is compatible with the experimental data by Stoferle et al. [Phys. Rev. …
The phase diagram of correlated, disordered electrons is calculated within dynamical mean--field theory using the geometrically averaged (''typical'') local density of states. Correlated metal, Mott insulator and Anderson insulator phases, as well as coexistence and crossover regimes are identified. The Mott and Anderson insulators are found to be continuously connected.
Single-particle spectral properties near the Mott transition in the one-dimensional Hubbard model are investigated by using the dynamical density-matrix renormalization group method and the Bethe ansatz. The pseudogap, hole-pocket behavior, spectral-weight transfer, and upper Hubbard band are explained in terms of spinons, holons, antiholons, and doublons. The Mott transition is characterized by the emergence of a gapless mode whose dispersion relation extends up to the order of hopping t (spin exchange J) in the weak (strong) interaction regime caused by infinitesimal doping.
The combination of bandstructure theory in the local density approximation with dynamical mean field theory was recently successfully applied to V$_2$O$_3$ -- a material which undergoes the f amous Mott-Hubbard metal-insulator transition upon Cr doping. The aim of this sh ort paper is to emphasize two aspects of our recent results: (i) the filling of the Mott-Hubbard gap with increasing temperature, and (ii) the peculiarities of the Mott-Hubbard transition in this system which is not characterized by a diver gence of the effective mass for the $a_{1g}$-orbital.
The spectral weight evolution of the low-dimensional Mott insulator TiOCl upon alkali-metal dosing has been studied by photoelectron spectroscopy. We observe a spectral weight transfer between the lower Hubbard band and an additional peak upon electron-doping, in line with quantitative expectations in the atomic limit for changing the number of singly and doubly occupied sites. This observation is an unconditional hallmark of correlated bands and has not been reported before. In contrast, the absence of a metallic quasiparticle peak can be traced back to a simple one-particle effect.
We study the dissipative Fermi-Hubbard model in the limit of weak tunneling and strong repulsive interactions, where each lattice site is tunnel-coupled to a Markovian fermionic bath. For cold baths at intermediate chemical potentials, the Mott insulator property remains stable and we find a fast relaxation of the particle number towards half filling. On longer time scales, we find that the anti-ferromagnetic order of the Mott-Néel ground state on bi-partite lattices decays, even at zero temperature. For zero and non-zero temperatures, we quantify the different relaxation time scales by means …
Determining the nature of band gaps in transition-metal compounds remains challenging. We present a first-principles study on electronic and optical properties of CoO using hybrid functional pseudopotentials. We show that optical absorption spectrum can provide a clear fingerprint to distinguish between Mott-Hubbard, intermediate and charge-transfer insulators. This discrimination is reflected by the qualitative difference in peak satellites due to unique interplay between $d$-$d$ and $p$-$d$ excitations, thus allowing identification from experimental data alone, unlike the existing methods th…
The magnetic properties and Mott transition of the half-filled Hubbard model on the 1/5 depleted square lattice with frustration is studied at zero temperature by the variational cluster approximation. The $(π,π)$ Néel ordering (AF) is stable in a wide region of the phase diagram and almost completely veils the non-magnetic Mott transition for the unfrustrated case. However, AF is severely suppressed by the frustration and even with moderate frustrations the non-magnetic Mott transition takes place in the range where the intra-dimer hoppings are larger than the intra-plaquette hoppings.
The Mott transition in a two-band Hubbard model involving subbands of different widths is studied as a function of temperature using dynamical mean field theory combined with exact diagonalization. The phase diagram is shown to exhibit two successive first-order transitions if the full Hund's rule coupling is included. In the absence of spin-flip and pair-exchange terms the lower transition remains first-order while the upper becomes continuous.
We investigate the bandwidth-controlled Mott transition in the Hubbard model on the checkerboard lattice at half filling using the path-integral renormalization group (PIRG) method. It is demonstrated that the system undergoes a first-order phase transition to the plaquette-singlet insulating phase at a finite Hubbard interaction. This conclusion is drawn via a detailed analysis of the spin and charge correlations around the phase transition point by means of the PIRG method aided with a new iteration scheme introduced in this paper.
We show that the Mott transition occurring in bosonic Hubbard models can be successfully described by a simple variational wave function that contains all important long-wavelength correlations. Within this approach, a smooth metal-insulator transition is made possible by means of a long-range Jastrow correlation term that binds in real space density fluctuations. We find that the Mott transition has similar properties in two and three dimensions but differs in one dimension. We argue that our description of the Mott transition in terms of a binding-unbinding transition is of general validity …
We study the effects of an artificial gauge field on the ground-state phases of the Bose-Hubbard model on a checkerboard superlattice in two dimensions, including the superfluid phase and the Mott and alternating Mott insulators. First, we discuss the single-particle Hofstadter problem, and show that the presence of a checkerboard superlattice gives rise to a magnetic flux-independent energy gap in the excitation spectrum. Then, we consider the many-particle problem, and derive an analytical mean-field expression for the superfluid-Mott and superfluid--alternating-Mott insulator phase transiti…
Motivated by cold atom experiments on Chern insulators, we study the honeycomb lattice Haldane-Hubbard Mott insulator of spin-$1/2$ fermions using exact diagonalization and density matrix renormalization group methods. We show that this model exhibits various chiral magnetic orders including a wide regime of triple-Q tetrahedral order. Incorporating third-neighbor hopping frustrates and ultimately melts this tetrahedral spin crystal. From analyzing low energy spectra, many-body Chern numbers, entanglement spectra, and modular matrices, we identify the molten state as a chiral spin liquid (CSL)…
We investigate the Mott transitions in two-orbital Hubbard systems. Applying the dynamical mean field theory and the self-energy functional approach, we discuss the stability of itinerant quasi-particle states in each band. It is shown that separate Mott transitions occur at different Coulomb interaction strengths in general. On the other hand, if some special conditions are satisfied for the interactions, spin and orbital fluctuations are equally enhanced at low temperatures, resulting in a single Mott transition. The phase diagrams are obtained at zero and finite temperatures. We also addres…
We study the second order finite temperature Mott transition point in the fully frustrated Hubbard model at half filling, within Dynamical Mean Field Theory. Using quantum Monte Carlo simulations we show the existence of a finite temperature second order critical point by explicitly demonstrating the existence of a divergent susceptibility as well as by finding coexistence in the low temperature phase. We determine the location of the finite temperature Mott critical point in the (U,T) plane. Our study verifies and quantifies a scenario for the Mott transition proposed in earlier studies (Revi…
The magnetic properties and Mott transition of the Hubbard model on the square lattice with frustration are studied at half-filling and zero temperature by the variational cluster approximation. When the on-site repulsion $U$ is large, magnetically disordered state is realized in highly frustrated region between the Néel and collinear phases, and no imcommensurate magnetic states are found there. As for the Mott transition, in addition to the Mott gap and double occupancy, which clarify the nature of the transition, the structure of the self-energy in the spectral representation is studied in …
We argue that the binding between doubly occupied (doublon) and empty (holon) sites governs the incoherent excitations and plays a key role in the Mott transition in strongly correlated Mott-Hubbard systems. We construct a new saddle point solution with doublon-holon binding in the Kotliar-Ruckenstein slave-boson functional integral formulation of the Hubbard model. On the half-filled honeycomb lattice and square lattice, the ground state is found to exhibit a continuous transition from the paramagnetic semimetal/metal to an antiferromagnetic ordered Slater insulator with coherent quasiparticl…
We investigate the Mott transition in the anisotropic kagomé lattice Hubbard model using the cellular dynamical mean field theory combined with continuous-time quantum Monte Carlo simulations. By calculating the double occupancy and the density of states, we determine the interaction strength of the first-order Mott transition and show that it becomes small as the anisotropy increases. We also calculate the spin correlation functions and the single-particle spectrum, and reveal that the quasiparticle and magnetic properties change dramatically around the Mott transition; the spin correlations …
We use determinant Quantum Monte Carlo simulations and exact diagonalization to explore insulating behavior in the Hubbard model with a bimodal distribution of randomly positioned local site energies. From the temperature dependence of the compressibility and conductivity, we show that gapped, incompressible Mott insulating phases exist away from half filling when the variance of the local site energies is sufficiently large. The compressible regions around this Mott phase are metallic only if the density of sites with the corresponding energy exceeds the percolation threshold, but are Anderso…
The one-dimensional extended Peierls-Hubbard model is studied at several band fillings using the density matrix renormalization group method. Results show that the ground state evolves from a Mott-Peierls insulator with a correlation gap at half-filling to a soliton lattice with a small band gap away from half-filling. It is also confirmed that the ground state of the Peierls-Hubbard model undergoes a transition to a metallic state at finite doping. These results show that electronic correlations effects should be taken into account in theoretical studies of doped polyacetylene. They also show…
The Anderson--Hubbard Hamiltonian at half--filling is investigated within dynamical mean--field theory at zero temperature. The local density of states is calculated by taking the geometric and arithmetic mean, respectively. The non--magnetic ground state phase diagrams obtained within the different averaging schemes are compared.
The zero temperature Mott-Hubbard transition as a function of the Coulomb repulsion U is investigated in the limit of large dimensions. The behavior of the density of states near the transition at U=U_c is analyzed in all orders of the skeleton expansion. It is shown that only two transition scenarios are consistent with the skeleton expansion for U<U_c: (i) The Mott-Hubbard transition is "discontinuous" in the sense that in the density of states finite spectral weight is redistributed at U_c. (ii) The transition occurs via a point at U=U_c where the system is neither a Fermi liquid nor an ins…
We extend previous studies on orbital-selective Mott transitions in the paramagnetic state of the half-filled degenerate two-band Hubbard model to the general doped case, using a high-precision quantum Monte Carlo dynamical mean-field theory solver. For sufficiently strong interactions, orbital-selective Mott transitions as a function of total band filling are clearly visible in the band-specific fillings, quasiparticle weights, double occupancies, and spectra. The results are contrasted with those of single-band models for similar correlation strengths.
We investigate the role of disorder in the Mott-Hubbard transition based on the slave-rotor representation of the Hubbard model, where an electron is decomposed into a fermionic spinon for a spin degree of freedom and a bosonic rotor (chargon) for a charge degree of freedom. In the absence of disorder the Mott-Hubbard insulator is assumed to be the spin liquid Mott insulator in terms of gapless spinons near the Fermi surface and gapped chargons interacting via U(1) gauge fields. We found that the Mott-Hubbard critical point becomes unstable as soon as disorder is turned on. As a result, a diso…
We derived a simple metal-insulator criterion in analytical form for the doped Mott-Hubbard materials. Its readings closely related to the orbital and spin nature of the ground states of the unit cell. The available criterion readings (metal or insulator) in the paramagnetic phase points to the possibility of the insulator state of doped materials with the forbidden first removal electron states. According to its physical meaning the result is similar to Wilsons criterion in the itinerant electron systems. An application of the criterion to the high-Tc cuprates discussed.
We discuss the spectroscopic fingerprints that a surface Mott-Hubbard insulator should show at the intra-atomic level. The test case considered is that of the Si-terminated SiC(0001) sqrt{3}xsqrt{3} surface, which is known experimentally to be insulating. We argue that, due to the Mott-Hubbard phenomenon, spin unpaired electrons in the Si adatom dangling bonds are expected to give rise to a Si-2p core level spectrum with a characteristic three-peaked structure, as seen experimentally. This structure results from the joint effect of intra-atomic exchange, spatial anisotropy, and spin-orbit coup…
