Cesium-filled single wall carbon nanotubes as conducting nanowires: scanning tunneling spectroscopy study

Metal-filled single wall carbon nanotubes (SWCNTs) are examined for possible application to conducting wires in nanoelectronics architecture. The local electronic structure of SWCNTs partially filled with cesium atoms is studied with scanning tunneling spectroscopy. The conduction and valence bands are shifted downward with two localized states in the gap at the location where the Cs atoms are filled. From a first-principles calculation, we confirm that these two gap states are bound states originating from the two lowest conduction bands.     

Formation of impurity bands in iodine cation substitutionally doped TiO2 and its effects on photoresponse and photogenerated carriers

First-principles calculations based on the plane-wave pseudopotential (PWP) method were performed to investigate the electronic structure of iodine cation substitutionally doped anatase TiO₂ (referred to as I_sTiO₂). A 2×2×1 anatase supercell, in which one Ti atom was substituted by one iodine atom, was constructed for calculations. The calculated results reveal that iodine dopant contributes part of its 5s states to form one isolated impurity band in band gap and part of its 5p states to form some impurity bands at the bottom of conductive bands. The visible light response of I_sTiO₂ should be the consequence of the excitation between the two types of impurity bands (2.77 eV, about 450 nm). According to the distribution of impurity states, iodine dopant is considered to serve as a recombination center or an efficient trap for photogenerated carriers. This deduction was partly approved by water photosplitting under visible light irradiation.     

Na掺杂反式聚乙炔中的孤子晶格的能谱与电子束缚态

从离散的ＳＳＨ模型出发，考虑了链内的电子相互作用，以及由杂质和周围链上的荷电孤子产生的库仑势的影响，探讨了各种掺杂浓度的反式聚乙炔中孤子晶格的能谱与电子束缚态。计算结果表明：在孤子晶格的能谱中，在价带底有两条定域能级，在导带顶存在着多个电子束缚态，随掺杂浓度的升高，束缚态的局域性减弱，禁带中的孤子能级形成孤子能带。当掺杂浓度高达１６．６７％时，所有的电子束缚态都消失，转变为扩展态。孤子晶格的禁带宽度随着掺杂浓度的增加而增大，最高占据态与导带底之间的能隙则随之逐渐减小。孤子能带底与价带顶之间的能隙在临界浓度附近有一极大值。还讨论了电子－电子相互作用对孤子晶格能谱的影响。 关键词：     

Existence of surface states in deformed mixed crystals

Using molecular orbital theory, a study is made of the factors affecting the existence of surface states in a deformed AB-type mixed lrystal. When a surface perturbation is present, the electronic energy spectrum consists of two volume bands separated by a forbidden energy gap with surface energy levels lying outside the bands and in the gap between them. On replacing the perturbation by a deformation, the inner surface levels disappear and only the outer ones remain. The band structure, which depends on crystal composition, is unaffected by this replacement.     

ZnSe/GaAs(100)界面电子结构的计算

利用形式散射理论的格林函数方法，采用紧束缚最近邻近似下的sp³s模型，计算了ZnSe/GaAs(100)两类界面(Se/Ga和As/Zn界面)的电子结构.分别给出了两类界面的界面带结构和波矢分辨的层态密度及其分波态密度.计算结构表明，在ZnSe/GaAs(100)两类界面的禁带隙中均无界面态，而在其价带区均存在三条束缚的界面带和四条半共振带；通过比较，分析了两类界面的界面态特征及其来源. 关键词：     

顺式聚乙炔中双极化子的新电子定域态

本文用自洽迭代的方法研究了顺式聚乙炔cis-(CH)_x_中双极化子的电子能谱.结果发现,除了禁带中两个在连续模型中存在的深能级电子束缚态外, 还存在一些浅能级的电子束缚态.它们形成分立的能级, 并分别位于导带的顶部和底部以及价带的顶部和底部. 这些电子态的定域程度随着电子晶格祸合参数又及电子相互作用U的不同而变化. 关键词：     

顺式聚乙炔中双极化子的新电子定域态

本文用自洽迭代的方法研究了顺式聚乙炔cis-(CH)_x中双极化子的电子能谱。结果发现,除了禁带中两个在连续模型中存在的深能级电子束缚态外,还存在一些浅能级的电子束缚态。它们形成分立的能级,并分别位于导带的顶部和底部以及价带的顶部和底部。这些电子态的定域程度随着电子晶格耦合参数λ及电子相互作用U的不同而变化。 关键词：     

Coupled Band Gap Solitons in One-Dimensional Alternating Heisenberg Ferromagnetic Chains

The dynamics of coupled band gap solitons in one-dimensional Heisenberg ferromagnetic chains with bond alternation is considered analytically. Using the method of multiple scales the nonlinear coupled-mode equations (i.e.Manakov equations) for the upper cutoff mode of acoustic band and the lower cutoff mode of optical band are derived under the quasi-discreteness approximation. Due to the cross-phase modulation the type of soliton excitations may be changed and the vibrating frequencies of these soliton excitations may locate within or outside the gap of magnon frequency bands.``     

Coupled Band Gap Solitons in One-Dimensional Alternating Heisenberg Ferromagnetic Chains

The dynamics of coupled band gap solitons in one-dimensional Heisenberg ferromagnetic chains with bond alternation is considered analytically. Using the method of multiple scales the nonlinear coupled-mode equations (i.e. Manakov equations) for the upper cutoff mode of acoustic band and the lower cutoff mode of optical band are derived under the quasi-discreteness approximation. Due to the cross-phase modulation the type of soliton excitations may be changed and the vibrating frequencies of these soliton excitations may locate within or outside the gap of magnon frequency bands.     

a-Si:H中本征缺陷引起的赝隙态

本文取原子集团模型Si₈H₁₈,Si₁₇及从连续无规网络中挖取的集团模型Si₂₉和Si₄₇,用CNDO LCAO-MO方法计算其电子结构,探讨了a-Si:H中由弱键、弯键和带电组态等本征缺陷引起的赝隙态分布。结果表明,当弱键拉伸时,两个弱键态移动并收缩至带隙中央;过剩电荷使弱键能级移至价带顶或导带底附近;弯键态主要出现在价带顶附近。当弯键曲率较大时,弯键态上移至带隙中央以下的区域。结构拓扑无序导致 关键词：     

Dopant induced morphology changes in ZnO nanocrystals

Zinc oxide (ZnO) nanocrystals doped with different groups of impurities, e.g., Li, Na, Cu, Pr and Mg synthesized by solid-state reaction method under similar conditions exhibit different morphology. XRD showed monophasic wurtzite structure but change in lattice parameters and Zn-O bond length indicates incorporation of dopant ion in ZnO lattice. The morphology of ZnO nanocrystals exhibited striking dependence on type of dopant ion with the shape changing from nanorods, spherical to petal like particles. Photoluminescence (PL) shows pronounced UV emission and negligible visible emission for Li, Na and Cu doped ZnO nanocrystals with peak positions coinciding with that of undoped ZnO. Whereas signature emission of Pr³⁺ ion as well as broad visible emission from Mg doped ZnO revealed the role of intra gap metastable states formed by the dopant ion in the emission process.     

Impurities in a biased graphene bilayer

We study the problem of impurities and midgap states in a biased graphene bilayer. We show that the properties of the bound states, such as localization lengths and binding energies, can be controlled externally by an electric field effect. Moreover, the band gap is renormalized and impurity bands are created at finite impurity concentrations. Using the coherent potential approximation, we calculate the electronic density of states and its dependence on the applied bias voltage.     

Superconducting virtual bound state alloys

Static and dynamic properties of superconducting alloys containing resonant impurity scattering centers are considered. The formation of bound states within the energy gap is described and connected with locald-level correlations induced by superconductivity. The effect of the bound states on the exactly solubled-spin dynamics is investigated by evaluating the impurity atom's magnetic excitation spectrum. Finite impurity concentrations are treated within a self-consistent approximation scheme. For increasing impurity content the bound states merge to impurity bands which tend to suppress superconductivity. The relevance of the simple extra orbital model is discussed in connection with the interpretation of pressure-induced variations on the properties of superconductors alloyed with ambivalent rare earth ions.     

电子相互作用对聚乙炔中极化子电子态的影响

本文根据SSH和Hubbard模型研究了电子相互作用对聚乙炔中极化子的电子态的影响。结果发现:1.电子相互作用使能隙中出现了一个新的电子束缚态,它是靠近价带的浅能级;2.电子相互作用使得价带下面的一个电子束缚态消失,同时在导带上面出现了两个电子束缚态。 关键词：     

化学键对闪锌矿型晶体能带结构的影响

本文在Slater与Koster的简化原子轨道线性组合方法的基础上,引入了化学键的参量。将布里渊区的某些特殊点的能级表示为这些参量的函数。讨论了禁带宽度与导带最小点之位置随化学组成的变化而变化的情况。得到的结果与已有事实定性符合。     

Vacancies in a Si(111) thin film

We investigated the electronic structure of an ideal vacancy in the Si(111) thin film by using empirical tight binding method. The supercell model used in our calculations predicted vacancy related states in general agreement with previous works. For the vacancy near the surface, it is found that the bound state energies shift to higher energies as the vacancy moves toward the surface. At the surface, however, it was seen that the vacancy bound state mix with the dangling bond surface states. Considering energy locations in the bond gap, we propose that vacancies created in the surfaceregion may account for the peak (at about ～0.5 eV above the valence band edge) in the density of interface states observed at the interface of the Si-SiO₂ junction.     

Double-hole-mediated coupling of dopants and its impact on band gap engineering in TiO2

A double-hole-mediated coupling of dopants is unraveled and confirmed in TiO2 by density-functional theory calculations. We find that when a dopant complex on neighboring oxygen sites in TiO2 has net two holes, the holes will strongly couple to each other through significant lattice relaxation. The coupling results in the formation of fully filled impurity bands lying above the valence band of TiO2, leading to a much more effective band gap reduction than that induced by monodoping or conventional donor-acceptor codoping. Our results suggest a new path for semiconductor band gap engineering.     

Quasibound states in the continuum in a two channel quantum wire with an adatom

We report the prediction of quasibound states (resonant states with very long lifetimes) that occur in the eigenvalue continuum of propagating states for certain systems in which the continuum is formed by two overlapping energy bands. We illustrate this effect using a quantum wire system with two channels and an attached adatom. When the energy bands of the two channels overlap, a would-be bound state that lays just below the upper energy band is slightly destabilized by the lower energy band and thereby becomes a resonant state with a very long lifetime (a second such state lays above the lower energy band). Unlike the bound states in continuum predicted by von Neumann and Wigner, these states occur for a wide region of parameter space.     

Electronic properties of anatase TiO2 doped by lanthanides: A DFT+U study

The effects of mono-doping of 4f lanthanides with and without oxygen vacancy defect on the electronic structures of anatase TiO₂ have been studied by first-principles calculations with DFT+U (DFT with Hubbard U correction) to treat the strong correlation of Ti 3d electrons and lanthanides 4f electrons. Our results revealed that dopant Ce is easy to incorporate into the TiO₂ host by substituting Ti due to its lower substitutional energy (∼−2.0 eV), but the band gap of the system almost keeps intact after doping. The Ce 4f states are located at the bottom of conduction band, which mainly originates from Ti 3d states. The magnetic moment of doped Ce disappears due to electron transfer from Ce to the nearest O atoms. For Pr and Gd doping, their substitutional energies are similar and close to zero, indicating that both of them may also incorporate into the TiO₂ host. For Pr doping, some 4f spin-down states are located next to the bottom of the conduction band and narrow the band gap of the doping system. However, for Gd doping, the 4f states are located in deep valence band and there is no intermediate band in the band gap. The magnetic moment of dopant Gd is close to the value of isolated Gd atom (∼7 μB), indicating no overlapping between Gd 4f with other orbitals. For Eu, it is hard to incorporate into the TiO₂ host due to its very higher substitutional energy. The results also indicated that oxygen vacancy defect may enhance the adsorption of the visible light in Ln-doped TiO₂ system.     

First-order transition between a small gap semiconductor and a ferromagnetic metal in the isoelectronic alloy FeSi1-xGex

The contrasting ground states of isoelectronic, isostructural FeSi and FeGe are explained within an extended local density approximation scheme (LDA+U) by an appropriate choice of the Coulomb repulsion U on the Fe sites. A minimal two-band model with interband interactions leads to a phase diagram for the alloys FeSi1-xGex. A mean field approximation gives a first-order transition between a small gap semiconductor and a ferromagnetic metal as a function of magnetic field, temperature, and concentration x. Unusually the transition from metal to insulator is driven by broadening, not narrowing, the bands and it is the metallic state that shows magnetic order.