Multiband tight-binding model of local magnetism in Ga1-xMnxAs

We present the spin and orbitally resolved local density of states (LDOS) for a single Mn impurity and for two nearby Mn impurities in GaAs. The GaAs host is described by a sp(3) tight-binding Hamiltonian, and the Mn impurity is described by a local p-d hybridization and on-site potential. Local spin-polarized resonances within the valence bands significantly enhance the LDOS near the band edge. For two nearby parallel Mn moments the acceptor states hybridize and split in energy. Thus scanning tunneling spectroscopy can directly measure the Mn-Mn interaction as a function of distance.     

Comparison of Raman spectra and vibrational density of states between graphene nanoribbons with different edges

Vibrational properties of graphene nanoribbons are examined with density functional based tight-binding method and non-resonant bond polarization theory. We show that the recently discovered reconstructed zigzag edge can be identified from the emergence of high-energy vibrational mode due to strong triple bonds at the edges. This mode is visible also in the Raman spectrum. Total vibrational density of states of the reconstructed zigzag edge is observed to resemble the vibrational density of states of armchair, rather than zigzag, graphene nanoribbon. Edge-related vibrational states increase in energy which corroborates increased rigidity of the reconstructed zigzag edge.     

掺杂三角形硼氮片的锯齿型石墨烯纳米带的磁电子学性质

利用基于密度泛函理论的第一性原理方法,研究了三角形BN片掺杂的锯齿型石墨烯纳米带(ZGNR)的磁电子学特性.研究表明:当处于无磁态时,不同位置掺杂的ZGNR都为金属;当处于铁磁态时,随着杂质位置由纳米带的一边移向另一边时,依次可以实现自旋金属-自旋半金属-自旋半导体的变化过程,且只要不在纳米带的边缘掺杂,掺杂的ZGNR就为自旋半金属;当处于反铁磁态时,在中间区域掺杂的ZGNR都为自旋金属,而在两边缘掺杂的ZGNR没有反铁磁态.掺杂ZGNR的结构稳定,在中间区域掺杂时反铁磁态是基态,而在边缘掺杂时铁磁态为基态.研究结果对于发展基于石墨烯的纳米电子器件具有重要意义.     

The Wigner Band Random Matrix Model: Studied from the View Point of a Generalization of Brillouin- Wigner Perturbation Theory

The Wigner band random matrix model is studied by making use of a generalization of Brillouin-Wigner perturbation theory. Energy eigenfunctions are shown to be divided into perturbative and nonperturbative parts. A relation between the average shape of eigenstates and that of the so-called local spectral density of states (LDOS) is derived by making use of some properties of energy eigenfunctions drawn from numerical results. Several perturbation strengths predicted by the perturbation theory are found to play important roles in the variation of the shape of the LDOS with perturbation strength.     

石墨烯纳米片电子结构和量子输运特性第一原理研究

用基于密度泛函理论的原子紧束缚方法计算研究单层石墨烯纳米圆片和纳米带的电子结构,并结合第一原理和非平衡函数法计算量子输运特性.通过电子能态和轨道密度分布研究纳米碳原子层的电子成键状态,结合电子透射谱、电导和电子势分布分析电子散射与输运机制.石墨烯纳米带和纳米圆片分别呈现金属和半导体的能带特征,片层边缘上电极化分别沿垂直和切向方向,电子电导出现较大的差异,来源于石墨烯纳米圆片边缘的突出碳原子环对电子的强散射.石墨烯纳米带的电子透射谱表现为近似台阶式变化并在费米能级处存在弹道电导峰,而石墨烯纳米圆片的电子能带和透射谱在费米能级处开口并且因量子限制作用呈现更加离散的多条高态密度窄能带和尖锐谱峰.     

Persistent currents in a graphene ring with armchair edges

A graphene nanoribbon with armchair edges is known to have no edge state. However, if the nanoribbon is in the quantum spin Hall state, then there must be helical edge states. By folding a graphene ribbon into a ring and threading it by a magnetic flux, we study the persistent charge and spin currents in the tight-binding limit. It is found that, for a broad ribbon, the edge spin current approaches a finite value independent of the radius of the ring. For a narrow ribbon, inter-edge coupling between the edge states could open the Dirac gap and reduce the overall persistent currents. Furthermore, by enhancing the Rashba coupling, we find that the persistent spin current gradually reduces to zero at a critical value beyond which the graphene is no longer a quantum spin Hall insulator.     

Quasiparticle states and quantum interference induced by magnetic impurities on a two-dimensional topological superconductor

We theoretically study the effect of localized magnetic impurities on two-dimensional topological superconductor (TSC). We show that the local density of states (LDOS) can be tuned by the effective exchange field m, the chemical potential μ of TSC, and the distance Δr as well as the relative spin angle α between two impurities. The changes in Δr between two impurities alter the interference and result in significant modifications to the bonding and antibonding states. Furthermore, the bound-state spin LDOS induced by single and double magnetic impurity scattering, the quantum corrals and the quantum mirages are also discussed. Finally, we briefly compare the impurities in TSC with those in topological insulators.     

高Co-Ni二次硬化钢的电子结构及合金化行为

在紧束缚框架下用Ｒｅｃｕｒｓｉｏｎ方法计算了高Ｃｏ－Ｎｉ二次硬化钢的电子结构，替位和间隙固溶元素的局域态密度通过总态密度的积分计算了体系的费米能及原子间相互作用的键级积分，讨论了替位和间隙溶元素对合金网物理性质的影响。     

Edge magnetization in Bernal-stacked trilayer zigzag graphene nanoribbons

We have used a tight-binding Hamiltonian of an ABA-stacked trilayer zigzag graphene nanoribbon with β-alignment edges to study the edge magnetizations. Our model includes the effect of the intralayer next-nearest-neighbor hopping, the interlayer hopping responsible for the trigonal warping and the interaction between electrons, which is considered by a single band Hubbard model in the mean field approximation. Firstly, in the neutral system we analyzed the two magnetic states in which both edge magnetizations reach their maximum value; the first one is characterized by an intralayer ferromagnetic coupling between the magnetizations at opposite edges, whereas in the second state that coupling is antiferromagnetic. The band structure, the location of the edge-state bands and the local density of states resolved in spin are calculated in order to understand the origins of the edge magnetizations. We have also introduced an electron doping so that the number of electrons in the ribbon unit cell is higher than in neutral case. As a consequence, we have obtained magnetization steps and charge accumulation at the edges of the sample, which are caused by the edge-state flat bands.     

Andreev states near short-ranged pairing potential impurities

We study Andreev states near atomic scale modulations in the pairing potential in both s- and d-wave superconductors with short coherence lengths. For a moderate reduction of the local gap, the states exist only close to the gap edge. If one allows for local sign changes of the order parameter, however, resonances can occur at energies close to the Fermi level. The local density of states (LDOS) around such pairing potential defects strongly resembles the patterns observed by tunneling measurements around Zn impurities in Bi2Sr2CaCu2O8+x (BSCCO). We discuss how this phase impurity model of the Zn LDOS pattern can be distinguished from other proposals experimentally.     

Electronic properties of MoS2 nanoribbons with disorder effects

A theoretical study of electronic properties on MoS₂ nanoribbon is made on focusing the calculation of zero bias transport in the presence of disorders. Disorders including intrinsic and extrinsic vacancies and also weak uniform scatter defects are considered. The calculations are based on the tight-binding Green's function formalism by including an iterative procedure. The Slater–Koster transformations are used to determine the parameters. This model reduces the numerical calculation time. The unsaturated atoms at the edge of armchair (zigzag) ribbon induce some mid-gap states with nearly high (low) localization, which act as scattering centers. The antiresonances of created quasi-localized states due to vacancy cause the conductance of the armchair nanoribbon to decrease. Finally, the zigzag ribbon provides the highest sensitivity as well as selectivity between the smaller energy range, in the presence of the single weak scatter with potential value of 2 eV at the edge of the ribbon.     

Optical properties of geometrically optimized graphene quantum dots

We derive effective tight-binding model for geometrically optimized graphene quantum dots and based on it we investigate corresponding changes in their optical properties in comparison to ideal structures. We consider hexagonal and triangular dots with zigzag and armchair edges. Using density functional theory methods we show that displacement of lattice sites leads to changes in atomic distances and in consequence modifies their energy spectrum. We derive appropriate model within tight-binding method with edge-modified hopping integrals. Using group theoretical analysis, we determine allowed optical transitions and investigate oscillatory strength between bulk–bulk, bulk–edge and edge–edge transitions. We compare optical joint density of states for ideal and geometry optimized structures. We also investigate an enhanced effect of sites displacement which can be designed in artificial graphene-like nanostructures. A shift of absorption peaks is found for small structures, vanishing with increasing system size.     

Effect of transition-metal substitution in iron-based superconductors

We study theoretically the effect of transition-metal (TM) substitution in iron-based superconductors through treating all of the TM ions as randomly distributed impurities. The extra electrons from TM elements are localized at the impurity sites. In the meantime the chemical potential shifts upon substitution. The phase diagram is mapped out and it seems that the TM elements can act as effective dopants. The local density of states (LDOS) is calculated and the bottom becomes V-shaped as the impurity concentration increases. The LDOS at the Fermi energy ρ(ω = 0) is finite and reaches the minimum at the optimal doping level. Our results are in good agreement with scanning tunneling microscopy experiments.     

Long-wavelength local density of states oscillations near graphene step edges

Using scanning tunneling microscopy and spectroscopy, we have studied the local density of states (LDOS) of graphene over step edges in boron nitride. Long-wavelength oscillations in the LDOS are observed with maxima parallel to the step edge. Their wavelength and amplitude are controlled by the energy of the quasiparticles allowing a direct probe of the graphene dispersion relation. We also observe a faster decay of the LDOS oscillations away from the step edge than in conventional metals. This is due to the chiral nature of the Dirac fermions in graphene.     

Local density of states of vortex state in mesoscopic superconductors

We study local density of states (LDOS) of vortex state in mesoscopic square superconductors with Bogoliubov-de Gennes (BdG) equation. We develop one effective numerical method based on the finite element method to self-consistently solve the BdG equation. The LDOS for various vortex states is obtained. Our results about the single vortex show that the LDOS has the particle-hole asymmetry and the results for one- and two-vortex state agree very well with the experimental observation. Besides, we predict the LDOS of multi-vortex states, which is crucial for the further STM/STS experimental study of vortex state in mesoscopic superconducting system.     

Calculation of coverage dependence of electronic density of states and binding energy for chemisorbed oxygen on Ni(001)

We present a tight-binding calculation of the electronic local density of states (LDOS) and binding energy for chemisorbed oxygen on a Ni(001) surface at various coverages. The electronic structure is determined by treating explicitly the 4s and 3d electrons and their hybridization for the substrate Ni atoms and the oxygen 2p electrons. The continued-fraction technique is used to determine the LDOS. The obtained LDOS for the p(2 × 2) and c(2 × 2) structures is in good agreement with photoemission measurements. Our calculation shows that with increasing oxygen coverage, the binding energy of oxygen decreases, whereas the charge transfer on oxygen increases. These results are discussed in connection with oxidation of the surface nickel occuring at high coverages.     

Electron transport of step-shaped graphene nanoribbon

In this work, we report a theoretical study of the electronic transport through a step-shaped graphene nanoribbon by the tight-binding method. We found that the conductance suppression near the Dirac point is pervasive, and the top boundary configuration is irrelevant; this arises from the antiresonance effect associated with an edge state localized at the transition edge of the top layer of graphene nanoribbon. In addition, the conductance can be easily tuned from zero to unity by a gate bias in the bilayer graphene nanoribbon, this feature will help us to realize the electric nanoswitch.     

Donor states in tunnel-coupled quantum wells

We study the energy spectrum of the impurity states in tunnel-coupled double quantum wells for Coulomb and short-range donor potentials. We calculate the impurity contribution and the density of states and detect the transformation of a localized donor state into a resonant state when the binding energy of the donor in an isolated quantum well is less than the separation of the energy levels of the double quantum wells. In the opposite case, where the binding energy is greater than the level separation, there is tunneling repulsion between adjacent impurity levels, with the degree of degeneracy of the levels changing when there is tunneling mixing of the ground and excited impurity states from different wells. Resonant states emerge in an asymmetric double quantum well, while in a symmetric double quantum well the impurity level at the barrier’s center proves to be localized even against the background of the continuum. The calculations are based on a general expression for the impurity contribution to the density of states in terms of a 2-by-2 matrix Green’s function, i.e., only a pair of tunnel-coupled levels of the double quantum wells is taken into account. For an impurity with a short-range potential, we derive a matrix generalization of the Koster-Slater solution, while the impurity with a Coulomb potential is analyzed by using the approximation of a narrow resonance and close arrangement of the repulsive levels. Zh. éksp. Teor. Fiz. 115, 1337–1352 (April 1999)     

氢化与非氢化石墨烯纳米条带的密度泛函研究

基于密度泛函理论的第一性原理计算方法,研究了宽度N=8的边缘氢化和非氢化条带的结构和电子性质. 研究表明,扶手形无氢化石墨纳米条带的边缘碳原子是以三重键相互结合,它在边缘的成键强度比氢化时要高,具有更强的化学活性,可作为纳米化学传感器的基础材料. 能带结构计算表明,无论是扶手形条带还是锯齿形条带,它们都是具有带隙的半导体,且无氢化条带的带隙要比氢化的条带带隙宽度大,氢化对于条带的电子性质具有显著修饰作用. 通过锯齿形石墨纳米条带顺磁性、铁磁性和反铁磁性的计算,发现反铁磁的状态最稳定,并且边缘磁性最强,这有利于条带在自旋电子器件中的应用. 关键词： 石墨纳米条带 成键机理 电子结构 自旋分布     

Symmetrical metallic and magnetic edge states of nanoribbon from semiconductive monolayer PtS2

Transition metal dichalcogenides (TMD) MoS₂ or graphene could be designed to metallic nanoribbons, which always have only one edge show metallic properties due to symmetric protection. In present work, a nanoribbon with two parallel metallic and magnetic edges was designed from a noble TMD PtS₂ by employing first-principles calculations based on density functional theory (DFT). Edge energy, bonding charge density, band structure, density of states (DOS) and simulated scanning tunneling microscopy (STM) of four possible edge states of monolayer semiconductive PtS₂ were systematically studied. Detailed calculations show that only Pt-terminated edge state among four edge states was relatively stable, metallic and magnetic. Those metallic and magnetic properties mainly contributed from 5d orbits of Pt atoms located at edges. What's more, two of those central symmetric edges coexist in one zigzag nanoribbon, which providing two atomic metallic wires thus may have promising application for the realization of quantum effects, such as Aharanov–Bohm effect and atomic power transmission lines in single nanoribbon.