Phase separation in strongly correlated electron systems with wide and narrow bands: a comparison of the Hubbard-I and DMFT approximations

The spinless Falicov-Kimball model on the simple cubic lattice is analyzed in the Hubbard-I and dynamical mean field (DMFT) approximations. The Matsubara and real frequency itinerant electron Green's functions, the evolution of the system with doping, and the range of phase separation are found in two approximations. At large values of the on-site Coulomb repulsion both approximations give similar results. The phase separation can be also favorable for a more general model, where heavy electrons have a finite bandwidth. This indicates that the phase separation phenomenon is an inherent feature of the systems described by the Hubbard-like models with wide and narrow bands.Comment: 21 pages, 7 figure

Electronic spectrum of twisted bilayer graphene

We study the electronic properties of twisted bilayers graphene in the tight-binding approximation. The interlayer hopping amplitude is modeled by a function, which depends not only on the distance between two carbon atoms, but also on the positions of neighboring atoms as well. Using the Lanczos algorithm for the numerical evaluation of eigenvalues of large sparse matrices, we calculate the bilayer single-electron spectrum for commensurate twist angles in the range $1^{\circ}\lesssim\theta\lesssim30^{\circ}$. We show that at certain angles $\theta$ greater than $\theta_{c}\approx1.89^{\circ}$ the electronic spectrum acquires a finite gap, whose value could be as large as $80$ meV. However, in an infinitely large and perfectly clean sample the gap as a function of $\theta$ behaves non-monotonously, demonstrating exponentially-large jumps for very small variations of $\theta$. This sensitivity to the angle makes it impossible to predict the gap value for a given sample, since in experiment $\theta$ is always known with certain error. To establish the connection with experiments, we demonstrate that for a system of finite size $\tilde L$ the gap becomes a smooth function of the twist angle. If the sample is infinite, but disorder is present, we expect that the electron mean-free path plays the same role as $\tilde L$. In the regime of small angles $\theta<\theta_c$, the system is a metal with a well-defined Fermi surface which is reduced to Fermi points for some values of $\theta$. The density of states in the metallic phase varies smoothly with $\theta$.Comment: 14 pages, 9 figures; the paper's title is changed, the paper itself is significantly expanded, some incorrect conclusions from the previous version are amende

Phase separation of hydrogen atoms adsorbed on graphene and the smoothness of the graphene-graphane interface

The electronic properties of a graphene sheet with attached hydrogen atoms is studied using a modified Falicov-Kimball model on the honeycomb lattice. It is shown that in the ground state this system separates into two phases: fully hydrogenated graphene (graphane) and hydrogen-free graphene. The graphene-graphane boundary acquires a positive interface tension. Therefore, the graphene-graphane interface becomes a straight line, slightly rippled by thermal fluctuations. A smooth interface may be useful for the fabrication of mesoscopic graphene-based devices.Comment: 7 pages, 4 eps figures, submitted to Phys. Rev.

Phase separation of antiferromagnetic ground states in systems with imperfect nesting

We analyze the phase diagram for a system of weakly-coupled electrons having an electron- and a hole-band with imperfect nesting. Namely, both bands have spherical Fermi surfaces, but their radii are slightly different, with a mismatch proportional to the doping. Such a model is used to describe: the antiferromagnetism of chromium and its alloys, pnictides, AA-stacked graphene bilayers, as well as other systems. Here we show that the uniform ground state of this model is unstable with respect to electronic phase separation in a wide range of model parameters. Physically, this instability occurs due to the competition between commensurate and incommensurate antiferromagnetic states and could be of importance for other models with imperfect nesting.Comment: 7 pages, 4 eps figures, in this version minor misprints are corrected, new references are adde

Many-body effects in twisted bilayer graphene at low twist angles

We study the zero-temperature many-body properties of twisted bilayer graphene with a twist angle equal to the so-called `first magic angle'. The system low-energy single-electron spectrum consists of four (eight, if spin label is accounted) weakly-dispersing partially degenerate bands, each band accommodating one electron per Moir{\'{e}} cell per spin projection. This weak dispersion makes electrons particularly susceptible to the effects of interactions. Introducing several excitonic order parameters with spin-density-wave-like structure, we demonstrate that (i)~the band degeneracy is partially lifted by the interaction, and (ii)~the details of the low-energy spectrum becomes doping-dependent. For example, at or near the undoped state, interactions separate the eight bands into two quartets (one quartet is almost filled, the other is almost empty), while for two electrons per Moir\'{e} cell, the quartets are pulled apart, and doublets emerge. When the doping is equal to one or three electrons per cell, the doublets split into singlets. Hole doping produces similar effects. As a result, electronic properties (e.g., the density of states at the Fermi energy) demonstrate oscillating dependence on the doping concentration. This allows us to reproduce qualitatively the behavior of the conductance observed recently in experiments [Cao et al., Nature {\bf 556}, 80 (2018)]. Near half-filling, the electronic spectrum loses hexagonal symmetry indicating the appearance of a many-body nematic state.Comment: 10 pages, 3 figures. Published versio

Externally controlled band gap in twisted bilayer graphene

We theoretically study the effects of electron-electron interaction in twisted bilayer graphene in applied transverse dc electric field. When the twist angle is not very small, the electronic spectrum of the bilayer consists of four Dirac cones inherited from each graphene layer. Applied bias voltage leads to the appearance of two hole-like and two electron-like Fermi surface sheets with perfect nesting among electron and hole components. Such a band structure is unstable with respect to exciton band gap opening due to the screened Coulomb interaction. The exciton order parameter is accompanied by the spin-density-wave order. The value of the gap depends on the twist angle. More importantly, it can be controlled by applied bias voltage which opens new directions in manufacturing of different nanoscale devices.Comment: 8 pages, 2 figure

Metal-insulator transition and phase separation in doped AA-stacked graphene bilayers

We investigate the doping of AA-stacked graphene bilayers. Applying a mean field theory at zero temperature we find that, at half-filling, the bilayer is an antiferromagnetic insulator. Upon doping, the homogeneous phase becomes unstable with respect to phase separation. The separated phases are an undoped antiferromagnetic insulator and a metal with a non-zero concentration of charge carriers. At sufficiently high doping, the insulating areas shrink and disappear, and the system becomes a homogeneous metal. The conductivity changes drastically upon doping, so the bilayer may be used as a switch in electronic devices. The effects of finite temperature are also discussed.Comment: 5 pages, 3 eps figures, in this version minor misprints are corrected, new references are adde

Spin-density wave state in simple hexagonal graphite

Simple hexagonal graphite, also known as AA graphite, is a metastable configuration of graphite. Using tight-binding approximation it is easy to demonstrate that AA graphite is a metal with well-defined Fermi surface. The Fermi surface consists of two sheets, each shaped like a rugby ball. One sheet corresponds to electron states, another corresponds to hole states. The Fermi surface demonstrates good nesting: a suitable translation in the reciprocal space superposes one sheet onto another. In the presence of the electron-electron repulsion a nested Fermi surface is unstable with respect to spin-density wave ordering. This instability is studied using the mean-field theory at zero temperature, and the spin-density wave order parameter is evaluated

A mechanism for phase separation in copper oxide superconductors

A two-band Hubbard model is used to describe the band structure and phase separation (PS) in multiband superconductors, especially in cuprates. We predict a large peak in the density of states at the Fermi level in the case of optimum doping, corresponding to the minimum energy difference between the centers of two hole bands. For strong interband hybridization, a metal-insulator transition occurs near this optimum doping level. We suggest a mechanism of PS related to the redistribution of holes between two Hubbard bands rather than to the usual antiferromagnetic correlations. We show that the critical superconducting temperature $T_c$ can be about its maximum value within a wide range of doping levels due to PS.Comment: 4 pages, 2 figures, RevTeX, submitted to Phys. Rev. Let

AA-stacked bilayer graphene in an applied electric field: Tunable antiferromagnetism and coexisting exciton order parameter

We study the electronic properties of AA-stacked bilayer graphene in a transverse electric field. The strong on-site Coulomb repulsion stabilizes the antiferromagnetic order in such a system. The antiferromagnetic order is suppressed by the transverse bias voltage, at least partially. The inter-plane Coulomb repulsion and non-zero voltage stabilize an exciton order parameter. The exciton order parameter coexists with the antiferromagnetism and can be as large as several tens of meV for realistic values of the bias voltage and interaction constants. The application of a transverse bias voltage can be used to control the transport properties of the bilayer.Comment: 8 pages, 6 figure