Electronic structure near an impurity and terrace on the surface of a 3-dimensional topological insulator

Motivated by recent scanning tunneling microscopy experiments on surfaces of Bi$_{1-x}$Sb$_{x'}$\cite{yazdanistm,gomesstm} and Bi$_2$Te$_3$,\cite{kaptunikstm,xuestm} we theoretically study the electronic structure of a 3-dimensional (3D) topological insulator in the presence of a local impurity or a domain wall on its surface using a 3D lattice model. While the local density of states (LDOS) oscillates significantly in space at energies above the bulk gap, the oscillation due to the in-gap surface Dirac fermions are very weak. The extracted modulation wave number as a function of energy satisfies the Dirac dispersion for in-gap energies and follows the border of the bulk continuum above the bulk gap. We have also examined analytically the effects of the defects by using a pure Dirac fermion model for the surface states and found that the LDOS decays asymptotically faster at least by a factor of 1/r than that in normal metals, consistent with the results obtained from our lattice model.Comment: 7 pages, 5 figure

Layer Antiferromagnetic State in Bilayer Graphene : A First-Principle Investigation

The ground state of bilayer graphene is investigated by the density functional calculations with local spin density approximation. We find a ground state with layer antiferromagnetic ordering, which has been suggested by former studies based on simplified model. The calculations prove that the layer antiferromagnetic state (LAF) is stable even if the remote hopping and nonlocal Coulomb interaction are included. The gap of the LAF state is about 1.8 meV, comparable to the experimental value. The surface magnetism in BLG is of the order of $10^{-2} \mu_B /nm^2$

Flat band electrons and interactions in rhombohedral trilayer graphene

Multilayer graphene systems with a rhombohedral stacking order harbor nearly flat bands in their single-particle spectrum. We propose ansatz states to describe the surface-localized states of flat band electrons. The absence of kinetic dispersion near the fermi level leaves the interaction as a dominate mechanism to govern the low energy physics of a low density electron system. We build up an effective lattice model in two interacting low-energy bands, where the full terms of the Coulomb interaction, including those long-range and off-diagonal parts, have been considered. The interaction matrix coefficients in the many-body Hamiltonian model are directly calculated for a trilayer system using orthonormal Wannier basis. We then present a flat-band projection to yield an interaction-only lattice model for flat band electrons. We find that this limited model might energetically favor a ferromagnetic quantum crystal under certain conditions.Comment: 8 pages, 3 figures, 3 tables. add journal reference and some discussions in the context. arXiv admin note: text overlap with arXiv:1108.008

Correlation effects in the electronic structure of the Ni-based superconducting KNi2S2

The LDA plus Gutzwiller variational method is used to investigate the groundstate physical properties of the newly discovered superconducting KNi2S2. Five Ni-3d Wannier-orbital basis are constructed by the density-functional theory, to combine with local Coulomb interaction to describe the normal state electronic structure of Ni-based superconductor. The band structure and the mass enhanced are studied based on a multiorbital Hubbard model by using Gutzwiller approximation method. Our results indicate that the correlation effects lead to the mass enhancement of KNi2S2. Different from the band structure calculated from the LDA results, there are three energy bands across the Fermi level along the X-Z line due to the existence of the correlation effects, which induces a very complicated Fermi surface along the X-Z line. We have also investigated the variation of the quasi-particle weight factor with the hole or electron doping and found that the mass enhancement character has been maintained with the doping.Comment: 12 pages, 6 figure

Anderson Impurity in Helical Metal

We use a trial wave function to study the spin-1/2 Kondo effect of a helical metal on the surface of a three-dimensional topological insulator. While the impurity spin is quenched by conduction electrons, the spin-spin correlation of the conduction electron and impurity is strongly anisotropic in both spin and spatial spaces. As a result of strong spin-orbit coupling, the out-of-plane component of the impurity spin is found to be fully screened by the orbital angular momentum of the conduction electrons.Comment: The published versio

Variational Monte-Carlo studies of Gossamer Superconductivity

We use a partially Gutzwiller projected BCS d-wave wavefunction with an antiferromagentic weighting factor to study the ground state phase diagram of a half filled Hubbard-Heisenberg model in a square lattice with nearest neighbor hopping $t$ and a diagonal hopping $t'$. The calculations are carried out by using variational Monte Carlo method which treats the Gutzwiller projection explicitly. At large on-site Coulomb interaction $U$, the ground state is antiferromagnetic. As $U$ decreases, the ground state becomes superconducting and eventually metallic. The phase diagram is obtained by extensive calculations. As compared to the strong effect of $U/t$, the phase boundaries turn out to be less sensitive to $t'/t$. The result is consistent with the phase diagram in layered organic conductors, and is compared to the earlier mean field result based on the Gutzwiller approximation.Comment: 5 pages, 4 figure