单壁碳纳米管能带及其电子特性研究

从能带理论出发,采用电子紧束缚能量色散关系,推导锯齿,扶手椅和手性单壁碳纳米管(SWCNT)的电子能带结构表达式,指出单壁碳纳米管或为金属或为半导体的判据。结果表示:单壁碳纳米管的电子结构与其几何结构密切相关,如扶手椅型单壁碳纳米管是金属性的,而对其它类型的单壁碳纳米管是与碳纳米管的手性指数有关,只有手性指数n和m的差别等于3的倍数时,单壁碳纳米管是金属性的,否则会显出有带隙的半导体特性。这意味着单壁碳纳米管是由特殊的电子传输和光学性质,在纳米电子学领域具有巨大的潜在应用价值。     

β型烧绿石结构氧化物超导体$lt;i$gt;A$lt;/i$gt;Os$lt;sub$gt;2$lt;/sub$gt;O$lt;sub$gt;6$lt;/sub$gt;($lt;i$gt;A$lt;/i$gt;=K,Rb,Cs)电子能带结构的第一性原理计算

用全势线性缀加平面波方法计算β型烧绿石结构氧化物超导体AOs₂O₆ （A=K,Rb,Cs）的电子能带结构及态密度.计算发现电子自旋轨道耦合和在位库仑势U的作用增大了费米面处态密度值.通过计算还得到这三种化合物电子关联常数λ_c分别为1.55,1.12和0.73.由实验测量与能带计算得到的电子比热容系数的比值得到电子质量提高参数.通过分析这三种化合物电子质量提高参数,推算出它们的电声子耦合常数λ_ep分别为1.56,0.78和1.08.由此提出KOs₂O₆为强电子关联和强电声子耦合系统,而RbOs₂O₆和CsOs₂O₆的电子关联性与电声子耦合为中等. 关键词： β型烧绿石超导体 能带结构 电子关联 电声子耦合     

掺杂MgCNi3超导电性和磁性的第一性原理研究

从第一性原理出发，计算了MgCNi₃的电子能带结构.MgCNi₃中C 2p与Ni 3d轨道杂化使穿梭费米面上的Ni 3d能带表现出平面性，费米面落在态密度范霍夫奇异(vHs)峰的右坡上.vHs峰上大的电子态密度和铁磁相变点附近的自旋涨落是决定MgCNi₃超导电性的重要因素.研究了三种替代式掺杂对其超导电性和磁性的影响，发现电子掺杂使费米能级下滑到态密度较低的位置，导致体系转变为无超导电性的顺磁相；同构等价电子数的金属间化合物的轨道杂化，引起费米面上态密度的减少，降低了超导电性；而空穴掺杂使费米面向vHs峰值方向移动，虽然费米面上电子态密度增大可能提高超导电性，但增强了的Ni原子磁交换作用产生铁磁序，破坏了超导电性. 关键词： 电子结构 超导电性 磁性 掺杂     

BaTi2Bi2O的电子结构与磁性

采用第一性原理方法,对BaTi₂Bi₂O的电子结构和磁性进行计算.非磁性态的计算结果显示:费米能级处的态密度主要来自d_z²,d_x²-y²和d_xy三个轨道,同时费米面也主要有三部分组成,并且将其沿着矢量q₁=(π/a,0,0)和q₂=(0,π/a,0)平移时,第三部分费米面(沿着X-R连线)与第一部分费米面(M-A连线)嵌套明显,计算得出磁化系数χ₀(q)在X点出现峰值,与峰值出现在M点的FeAs基超导体不同.上述磁化率峰值可以诱导产生自旋密度波,使得BaTi₂Bi₂O材料的磁性基态是bi-collinear antiferromagnetism(AF3)与blocked checkerboard antiferromagnetism(AF4)的二度简并态.随着空穴掺杂,χ₀(q)的峰值降低,而电子掺杂则导致峰值变大.当自旋涨落被完全压制时,超导出现,这可以解释为什么超导只出现在空穴掺杂型化合物而非电子掺杂型.     

公度双壁碳纳米管层间耦合对其场发射特性影响的研究

采用紧束缚能带理论，利用所提出的考虑卷曲效应的紧束缚能量哈密顿量，建立了公度双壁碳纳米管(DWNT)的能带结构模型；基于碳纳米管(CNT)发射电流与其能带结构的相关性，定量分析了公度DWNT的层间耦合作用对其场发射电流的影响.结果表明：在层间耦合作用下，DWNT的带结构中部分简并能级发生劈裂，同时使禁带宽度发生改变.前一个因素增加了电子发射的通道，后一个因素改变价带中参与发射的电子数量，导致在一定外电场下，DWNT与其外层的SWNT相比，场发射电流有一定程度的增加，且半导体性管发射电流增幅比金属性管大，在 关键词： 公度双壁碳纳米管 能带结构 层间耦合作用 卷曲效应     

DNA分子能带结构与电子态研究

DNA分子链内的巡游电子数与其结构和位形密切相关，可变的电子数会导致这类软物质费米面处能带结构的变化.在紧束缚近似下，计入电子 晶格的相互作用，计算了DNA分子不同巡游电子数下的能带结构及态密度，对碱基对不同排列情况下DNA分子可能的电属性进行了讨论. 关键词： DNA 态密度 电晶相互作用     

InAs量子点中自旋-轨道相互作用下电子自旋弛豫的参量特征

本文在处理InAs单电子量子点哈密顿模型时,将自旋-轨道(SO)相互作用作为微扰项,计算在Fock-Darwin本征函数下SO相互作用的矩阵元,利用其对能级和波函数的二阶修正,并且考虑新的能级对g因子和有效质量m^*的影响,计算得到在声子协助下电子的自旋弛豫率Γ的表达式.给出了InAs量子点中声子协助的电子自旋弛豫率Γ对于限制势频率ω₀、温度T、纵向高度z_{0关键词： 自旋弛豫率 自旋-轨道(SO)相互作用 InAs量子点 Fock-Darwin本征函数}     

Nb-X(X=Y,Zr)共掺杂SnO_2电子结构的第一性原理研究

本文采用第一性原理方法研究了Nb-X(X=Y,Zr)共掺杂SnO_2能带结构与态密度,探讨了其磁性产生的机理.研究结果表明,Nb-Y共掺杂SnO_2体系自旋向上和自旋向下的能带、态密度完全对称,总磁矩为0μB;Nb-Zr共掺杂的SnO_2体系自旋向上和自旋向下的能带与态密度在费米能级处都出现了不对称的情况,出现耦合现象,其总磁矩为0.933μB;分析Nb-Y共掺杂SnO_2的能带结构与态密度得到自旋向上和自旋向下的能带禁带中的4条杂质能级来源于Nb-Y共掺杂SnO_2电子的施主与受主能级;NbZr共掺杂SnO_2体系产生磁性的原因在于Nb和Zr的d轨道的引入.     

自旋-轨道耦合对磁性绝缘体磁光Kerr效应的影响

采用单原子能级跃迁模型,导出在同时考虑自旋交换劈裂和自旋轨道耦合时磁光Kerr旋转的微观表达式,并就四能级跃迁情况,研究了磁光效应随原子基态及激发态能级自旋轨道耦合常数的变化规律.结果表明:磁光Kerr旋转角与自旋轨道耦合劈裂能量不成正比;单原子能级自旋轨道耦合常数为正或中间激发态自旋轨道耦合常数为负时,有利于提高磁光Kerr旋转. 关键词： 磁光Kerr效应 自旋轨道耦合 线性响应核 劈裂     

Intrinsic spin–orbit interaction in carbon nanotubes and curved nanoribbons

We present a theoretical study of spin–orbit interaction effects on single wall carbon nanotubes and curved graphene nanoribbons by means of a realistic multiorbital tight-binding model, which takes into account the full symmetry of the honeycomb lattice. Several effects relevant to spin–orbit interaction, namely, the importance of chirality, curvature, and a family-dependent anisotropic conduction and valence band splitting are identified. We show that chiral nanotubes and nanoribbons exhibit spin-split states. Curvature-induced orbital hybridization is crucial to understand the experimentally observed anisotropic spin–orbit splittings in carbon nanotubes. In fact, spin–orbit interaction is important in curved graphene nanoribbons, since the induced spin-splitting on the edge states gives rise to spin-filtered states.     

The calculation of energy gaps in small single-walled carbon nanotubes within a symmetry-adapted tight-binding model

This paper studies in detail the electronic properties of the semimetallic single-walled carbon nanotubes by applying the symmetry-adapted tight-binding model.It is found that the hybridization of π-σ states caused by the curvature produces an energy gap at the vicinity of the Fermi level.Such effects are obvious for the small zigzag and chiral single-walled carbon nanotubes.The energy gaps decrease as the diameters and the chiral angles of the tubes increase,while the top of the valence band and the bottom of the conduction band of armchair tubes cross at the Fermi level.The numeral results agree well with the experimental results.     

Orbital-angular-momentum based origin of Rashba-type surface band splitting

We propose that the existence of local orbital angular momentum (OAM) on the surfaces of high-Z materials plays a crucial role in the formation of Rashba-type surface band splitting. Local OAM state in a Bloch wave function produces an asymmetric charge distribution (electric dipole). The surface-normal electric field then aligns the electric dipole and results in chiral OAM states and the relevant Rashba-type splitting. Therefore, the band splitting originates from electric dipole interaction, not from the relativistic Zeeman splitting as proposed in the original Rashba picture. The characteristic spin chiral structure of Rashba states is formed through the spin-orbit coupling and thus is a secondary effect to the chiral OAM. Results from first-principles calculations on a single Bi layer under an external electric field verify the key predictions of the new model.     

Band structures of carbon nanotube with spin-orbit coupling interaction

We explore the band structures of single-walled carbon nanotubes (SWCNTs) with two types of spin-orbit couplings. The obtained results indicate that weak Rashba spin-orbit coupling interaction can lead to the breaking of four-fold degeneracy in all tubes even though without the intrinsic SO coupling. The asymmetric splitting between conduction bands and valence bands is caused by both SO couplings at the same time. When the ratio of Rashba spin-orbit coupling to the intrinsic spin-orbit coupling is larger than 3, metallic zigzag nanotube is always metallic conductor, on the contrary it becomes semiconducting properties. However, only when this ratio is equal to about 3 or the intrinsic spin-orbit coupling is much weak, the metallic armchair nanotube still holds the metallic behavior in transport.     

Spin-induced forbidden evanescent states in III-V semiconductors

Within the band gap of a semiconductor no electronic propagating states are allowed, but there exist evanescent states which govern charge transport such as tunneling. In this Letter, we address the issue of their spin dependence in III-V semiconductors. Taking into account the spin-orbit interaction, we treat the problem using a k . p 14 x 14 Hamiltonian that we numerically compute for GaAs. Our results show that the removed spin degeneracy in the band gap can lead to giant energy splittings and induces forbidden zones in space where evanescent states are suppressed.     

Resonance inelastic scattering of a photon by the neon atom in the region of the K and KL 23 ionization thresholds

The influence of multiparticle effects on the shape and absolute values of the double differential cross section of the resonance inelastic scattering of a linearly polarized x-ray photon by the neon atom in the energy region of the K and KL ₂₃ ionization thresholds is studied theoretically. The radial relaxation of electronic shells, the spin-orbit and multiplet splittings, the configuration interaction in the states of double excitation of the atom, and the Auger and radiative decays of vacancies formed are taken into account. The calculation results are predictive in character and agree well with experiment for an incident photon energy equal to 5.41 keV.     

First-principles calculation of the electronic structure and energy loss near edge spectra of chiral carbon nanotubes

We present first principles calculations of the electronic structure of small carbon nanotubes with different chiral angles theta and different diameters (d<1 nm). Results are obtained with a full potential method based on the density functional theory (DFT), with the local density approximation (LDA). We compare the band structure and density of states (DOS) of chiral nanotubes with those of zigzag and armchair tubes with similar diameters. The carbon K-edge energy loss near edge structures (ELNES) have been studied and pi* and sigma* contributions have been evaluated. These contributions give information on the degree of hybridization for the small chiral nanotubes.     

Superconducting instability of a non-centrosymmetric system

The Fermi gas approach to the weak-coupling superconductivity in the non-centrosymmetric systems lead to a conclusion of an approximately spin-orbit coupling independent critical temperature of the singlet states as well as the triplet states defined by the order parameter aligned with the antisymmetric spin-orbit coupling vector. We indicate that the above results follow from a simplified approximation of a density of states by a constant Fermi surface value. Such a scenario does not properly account for the spin-split quasiparticle energy spectrum and reduces the spin-orbit coupling influence on superconductivity to the bare pair-breaking effect of a lifted spin degeneracy. Applying the tight-binding model, which captures the primary features of the spin-split energy band, i.e., its enhanced width and the spin-orbit coupling induced redistribution of the spectral weights in the density of states, we calculate the critical temperature of a non-centrosymmetric superconductor. We report a general tendency of the critical temperature to be suppressed by the antisymmetric spin-orbit coupling. We indicate that, the monotonic decrease of the critical temperature may be altered by the spin-orbit coupling induced van Hove singularities which, when driven to the Fermi level, generate maxima in the phase diagram. Extending our considerations to the intermediate-coupling superconductivity we point out that the spin-orbit coupling induced change of the critical temperature depends on the structure of the electronic energy band and both – the strength and symmetry of the pair potential. Finally, we discuss the mixed singlet-triplet state superconducting instability and establish conditions concerning the symmetry of the singlet and triplet counterparts as well as the range of the spin-orbit coupling energy which make such a phase transition possible.     

Finite Nuclei in a Relativistic mean—Field Theory with quadratic Couplings

A quadratic scalar and vector coupling model proposed recently has been applied to finite nuclei.The calculated results are compared with those of the derivative scalar couling(DSC) model and the nonlinear Walecka model,The results show that the spin-orbit splittings are improved considerably by quadratic ouplings in contrast to the DSC model,However,the binding energy per nucleon,rms charge radius,as well as the spin-orbit splittings in the quadratic model are still small compared with those given by the nonlinear Walecka model and the experimental data.