Electronic structures of lateral superlattices: metal/semimetal/semiconductor classes and ferromagnetism

Lateral superstructures with honeycomb or square symmetries, as a model for the two-dimensional π electron sea in organic crystals or atomistic quantum dot arrays, are shown to be classified, with a simple criterion, into semimetals with gapless k-linear dispersions, semiconductors and metals. In some of the classes the symmetry enforces dispersionless bands to exist, which implies the occurrence of spin ferromagnetism when the electron correlation is turned on. These provide a unique opportunity for band structure engineering.     

Effects of geometrical frustration on ferromagnetism in the Hubbard model on the generalised Shastry-Sutherland lattice

The small-cluster exact-diagonalization calculations and the projector quantum Monte Carlo method are used to examine the competing effects of geometrical frustration and interaction on ferromagnetism in the Hubbard model on the generalised Shastry-Sutherland lattice. It is shown that the geometrical frustration stabilizes the ferromagnetic state at high electron concentrations (n ? 7∕4), where strong correlations between ferromagnetism and the shape of the noninteracting density of states are observed. In particular, it is found that ferromagnetism is stabilized for these values of frustration parameters, which lead to the single-peaked noninterating density of states at the band edge. Once, two or more peaks appear in the noninteracting density of states at the band edge the ferromagnetic state is suppressed. This opens a new route towards the understanding of ferromagnetism in strongly correlated systems.     

Ferromagnetism in the Hubbard model: instability of the Nagaoka state on the triangular,honeycomb and kagome lattices

In order to analyse the lattice dependence of ferromagnetism in the two-dimensional Hubbard model we investigate the instability of the fully polarised ferromagnetic ground state (Nagaoka state) on the triangular, honeycomb and kagome lattices. We mainly focus on the local instability, applying single spin flip variational wave functions which include majority spin correlation effects. The question of global instability and phase separation is addressed in the framework of Hartree-Fock theory. We find a strong tendency towards Nagaoka ferromagnetism on the non-bipartite lattices (triangular, kagome) for more than half filling. For the triangular lattice we find the Nagaoka state to be unstable above a critical density of n = 1.887 at U = ∞, thereby significantly improving former variational results. For the kagome lattice the region where ferromagnetism prevails in the phase diagram widely exceeds the flat band regime. Our results even allow the stability of the Nagaoka state in a small region below half filling. In the case of the bipartite honeycomb lattice several disconnected regions are left for a possible Nagaoka ground state.     

Non-perturbative approaches to magnetism in strongly correlated electron systems

The microscopic basis for the stability of itinerant ferromagnetism in correlated electron systems is examined. To this end several routes to ferromagnetism are explored, using both rigorous methods valid in arbitrary spatial dimensions, as well as Quantum Monte Carlo investigations in the limit of infinite dimensions (dynamical mean-field theory). In particular we discuss the qualitative and quantitative importance of (i) the direct Heisenberg exchange coupling, (ii) band degeneracy plus Hund's rule coupling, and (iii) a high spectral density near the band edges caused by an appropriate lattice structure and/or kinetic energy of the electrons. We furnish evidence of the stability of itinerant ferromagnetism in the pure Hubbard model for appropriate lattices at electronic densities not too close to half-filling and large enough U. Already a weak direct exchange interaction, as well as band degeneracy, is found to reduce the critical value of U above which ferromagnetism becomes stable considerably. Using similar numerical techniques the Hubbard model with an easy axis is studied to explain metamagnetism in strongly anisotropic antiferromagnets from a unifying microscopic point of view.     

Resonating valence bond phase in the triangular lattice quantum dimer model

We study the quantum dimer model on the triangular lattice, which is expected to describe the singlet dynamics of frustrated Heisenberg models in phases where valence bond configurations dominate their physics. We find, in contrast to the square lattice, that there is a truly short ranged resonating valence bond phase with no gapless excitations and with deconfined, gapped, spinons for a finite range of parameters. We also establish the presence of crystalline dimer phases.     

Half-metallic ferromagnetism of zinc-blende CrS and CrP: a first-principles pseudopotential study

The electronic structure and the ferromagnetism of CrS and CrP in the zinc-blende (ZB) phase are investigated by spin-polarized calculations with first-principles plane-wave pseudopotential method within the generalized gradient approximation for the exchange-correlation potential. From the analysis of the spin-dependent density of states, band structure and magnetic moment, we predict that ZB CrS and CrP at their respective equilibrium lattice constant are half-metallic ferromagnets with a magnetic moment of 4.00 and 3.00μ_B per formula unit, respectively. We also find that the ZB CrS maintains half-metallic ferromagnetism up to 3% compression of lattice constant while the half-metallic ferromagnetism for ZB CrP exists only near its equilibrium lattice constant.     

Two-dimensional intrinsic ferromagnetism at nitride-boride interfaces

We predict theoretically novel two-dimensional interface ferromagnetism at AlN/MgB(2)(0001) using first-principles calculations, where the interface is employed as an ordered structure of spin sites instead of point defects. Although N dangling bonds are apparently saturated, interfacial states exhibit spin polarization. Hund's coupling of the two N p(∥) orbitals as well as low density of states at the Fermi energy contribute to strong band ferromagnetism. Furthermore, first-principles electron transport calculations demonstrate that this interfacial spin polarization is responsible for quantum spin transport. The magnetization can be controlled by applied gate bias voltages.     

Spontaneous magnetism of quantum dot lattices

The magnetism of square lattices of quantum dots with up to 12 electrons per dot is studied using the spin-density functional formalism. At small values of the lattice constant, all lattices are nonmagnetic and gapless. When the lattice constant is increased, the shell structure of the single dots governs the magnetism of the lattice. At closed shells, the lattices are nonmagnetic and have a gap at the Fermi level. At the beginning and at the end of a shell, they become ferromagnetic and stay gapless up to large values of the lattice constant. Antiferromagnetism was observed only at midshell after a band gap was opened.     

Disordered and ordered states in a frustrated Heisenberg Hamiltonian with spatial anisotropy

We use a recently proposed perturbative numerical renormalization group algorithm to investigate ground-state properties of a frustrated three-dimensional Heisenberg model on an anisotropic lattice. We analyze the ground-state energy, the finite size spin gap and the static magnetic structure factor. We find in two dimensions a frustration-induced gapless spin liquid state which separates two magnetically ordered phases. In the spin liquid state, the magnetic structure factor shows evidence that this state is made of nearly disconnected chains reminiscent of a sliding Luttinger liquid. This spin liquid state is unstable against unfrustrated interplane couplings.     

Finite size effects on the helical edge states on the Lieb lattice

For a two-dimensional Lieb lattice,that is,a line-centered square lattice,the inclusion of the intrinsic spin–orbit(ISO)coupling opens a topologically nontrivial gap,and gives rise to the quantum spin Hall(QSH) effect characterized by two pairs of gapless helical edge states within the bulk gap.Generally,due to the finite size effect in QSH systems,the edge states on the two sides of a strip of finite width can couple together to open a gap in the spectrum.In this paper,we investigate the finite size effect of helical edge states on the Lieb lattice with ISO coupling under three different kinds of boundary conditions,i.e.,the straight,bearded and asymmetry edges.The spectrum and wave function of edge modes are derived analytically for a tight-binding model on the Lieb lattice.For a strip Lieb lattice with two straight edges,the ISO coupling induces the Dirac-like bulk states to localize at the edges to become the helical edge states with the same Dirac-like spectrum.Moreover,it is found that in the case with two straight edges the gapless Dirac-like spectrum remains unchanged with decreasing the width of the strip Lieb lattice,and no gap is opened in the edge band.It is concluded that the finite size effect of QSH states is absent in the case with the straight edges.However,in the other two cases with the bearded and asymmetry edges,the energy gap induced by the finite size effect is still opened with decreasing the width of the strip.It is also proposed that the edge band dispersion can be controlled by applying an on-site potential energy on the outermost atoms.     

Gate-induced band ferromagnetism in an organic polymer

We propose that a chain of five-membered rings (polyaminotriazole) should be ferromagnetic with an appropriate doping that is envisaged to be feasible with a field-effect transistor structure. The ferromagnetism is confirmed by a spin density functional calculation, which also shows that ferromagnetism survives the Peierls instability. We explain the magnetism in terms of the Mielke and Tasaki flatband ferromagnetism with the Hubbard model. This opens a new possibility of band ferromagnetism in purely organic polymers.     

缀饰格子中时间反演对称破缺的量子自旋霍尔效应

<正>研究了缀饰格子中的量子自旋霍尔效应,模型中同时考虑了Rashba自旋轨道耦合和交换场的作用.缀饰格子具有简立方对称性,以零能平带和单狄拉克锥结构为主要特点.在缀饰格子中,不论是实现量子自旋霍尔效应还是量子反常霍尔效应,都需要一个不为零的内禀自旋轨道耦合作用来打开一个完全的体能隙,这与石墨烯等六角格子模型有着很大的不同.在交换场破坏了时间反演对称性的情况下,以自旋陈数为标志的量子自旋霍尔效应仍然能够存在,边缘态和极化率的相关结果也证明了这一结论.结果表明自旋陈数比z2拓扑数在表征量子自旋霍尔效应方面有着更广泛的适用范围,相应的结论为利用磁场控制量子自旋霍尔效应提出了一个理论模型和依据.     

Octupolar order in the multiple spin exchange model on a triangular lattice

We show how a gapless spin liquid with hidden octupolar order arises in an applied magnetic field, in a model applicable to thin films of 3He with competing ferromagnetic and antiferromagnetic (cyclic) exchange interactions. Evidence is also presented for nematic--i.e., quadrupolar--correlations bordering on ferromagnetism in the absence of a magnetic field.     

Stability of ferromagnetism in the Hubbard model on the kagome lattice

The Hubbard model on the kagome lattice has highly degenerate ground states (the flat lowest band) in the corresponding single-electron problem and exhibits the so-called flat-band ferromagnetism in the many-electron ground states as was found by Mielke [J. Phys. A 24, L73 (1991)]]. Here we study the model obtained by adding extra hopping terms to the above model. The lowest single-electron band becomes dispersive, and there is no band gap between the lowest band and the other band. We prove that, at half filling of the lowest band, the ground states of this perturbed model remain saturated ferromagnetic if the lowest band is nearly flat.     

Magnetic structure factors Heisenberg model for magnetic ordered graphene like structure

We have theoretically studied the magnetic structure factors of Heisenberg model on honeycomb lattice in the presence of anisotropic Dzyaloshinskii–Moriya interaction and next nearest neighbor coupling exchange constant. A sublattice antiferromagnetic long range ordering has been considered for localized electrons on honeycomb lattice structure. In particular, the frequency dependence of both longitudinal and transverse dynamical spin susceptibilities has been investigated for various physical parameters in the model Hamiltonian. Using Holstein–Primakoff bosonic transformations, the behavior of magnetic susceptibilities properties has been studied by means of excitation spectrum of mapped bosonic gas. Furthermore we have studied the dependence of static spin susceptibilities on Dzyaloshinskii–Moriya interaction strength for various next nearest neighbor interaction strengths. We have found the dependence of static longitudinal spin structure factor on Dzyaloshinskii–Moriya interaction strength shows a divergence behavior at phase transition point for various next nearest neighbor exchange constants. Also our results show the position of peak in the dynamical transverse spin structure factor at fixed value for Dzyaloshinskii Moriya interaction moves to lower frequency with next nearest neighbor coupling constant.     

A first-principles study of the magnetic properties in boron-doped ZnO

First-principles calculations based on density functional theory are performed to study the origin of ferromagnetism in boron-doped ZnO. It is found that boron atoms tend to reside at Zn sites. The induced Zn vacancy is a key factor for ferromagnetism in Zn1-xBxO (0相似文献   

Superconducting states of pure and doped graphene

We study the superconducting phases of the two-dimensional honeycomb lattice of graphene. We find two spin singlet pairing states; s wave and an exotic p+ip that is possible because of the special structure of the honeycomb lattice. At half filling, the p+ip phase is gapless and superconductivity is a hidden order. We discuss the possibility of a superconducting state in metal coated graphene.     

Doping effects on metallic and semiconductor single-wall carbon nanotubes

In this paper we investigate nitrogen- and boron-doped zigzag and armchair single-wall carbon nanotubes (SWNTs) with theoretical models based on the density functional theory. We take into account nitrogen and boron doping for two isomers in which substitutive atoms are on opposite sides of the tube, but only in one isomer the impurity sites are symmetrical with respect to the diameter. The band structures show a strong hybridization with impurity orbitals that change the original band structure. Although the two isomers of armchair SWNT exhibit the same formation energy, their band structures are different. Indeed asymmetrical isomers are gapless and exhibit a crossing of valence and conduction bands at k?=?π/c, leading to metallic SWNTs. Band structures of symmetrical isomers, on the other hand, exhibit an energy gap of 0.4?eV between completely filled valence and empty conduction bands. We use density of charge in order to understand this difference. In zigzag SWNT an impurity band is introduced in the energy gap and for N doping this band is just partially occupied in such a way that the electronic behaviour is reversed from semiconductor to metallic. Whereas for a given isomer armchair SWNT shows similar behaviours of N- and B-doped structures, B-doped zigzag SWNTs present different band structure and occupation compared to the N-doped case.     

Conduction electron-exciton complexes in semiconductor single crystals

We consider the possibility of a bound state being formed from the pairing of an excited electron in the conduction band with an exciton in a semiconductor at low temperatures. The model consists of two levels (the valence and conduction bands) for a simple cubic lattice with periodic boundary conditions and the exciton is intermediate between the Wannier and Frenkel type excitons. The exciton which is discussed consistst of a tightly bound electron from the conduction band and a hole from the valence band on the same lattice site. Electrons and holes are, however, allowed to hop independently between nearest-neighbour lattice sites. The dispersion relations which determine the exciton and the electron-exciton modes are solved numerically. It is found that there are two branches for the coupled mode frequencies. This physical picture is analogous to that for polaritons and magnon-phonon modes in crystals.     

Monte Carlo simulations of donor band exchange in (Zn,Co)O

We present results of a Monte Carlo study over the ferromagnetism of Co-doped ZnO. The magnetic interaction has the form of the donor impurity band exchange model, where the Co magnetic moments are exchange coupled to band electrons. These are assumed to occupy large hydrogenic orbitals and originate from shallow intrinsic ZnO defects. A number of parameters of this model remain uncertain and here we investigate the dependence of the Curie temperature on the strength of the magnetic coupling. We find an unusual concave upward shape in the magnetization curves consistent with other Monte Carlo studies for dilute systems and we predict high temperature ferromagnetism for sufficiently strong coupling.