Interplay among superconductivity,charge density waves,and magnetism in EuMo6S8

In a one-dimensional metal, the energy of the electrons can always be lowered by opening an energy gap around the Fermi energy (the Peierls instability): all occupied states are then in the lower-energy band, while the higher-energy band is empty. The opening of such a gap requires a structural distortion, resulting in the formation of a charge density wave. In a three-dimensional system, the gapping takes place in the region where the Fermi surface is nested (i.e., large parallel areas of the Fermi surface are spanned by a certain wave vector), giving rise to partial gapping of the Fermi surface, accompanied by a structural distortion. In this case, a charge density wave can coexist with superconductivity. Both charge-density-wave and superconducting transitions involve the formation of an energy gap at the Fermi energy. A charge-density-wave gap is formed at a region of the Fermi surface where there is a high density of electronic states. In such a material, there is also a strong electronphonon interaction. A region with high density of states and a high electron-phonon interaction is just the portion of the Fermi surface that will enhance the superconducting transition temperature, according to the BCS (Bardeen-Cooper-Schrieffer) theory. When a charge-density-wave gap opens up at the Fermi surface these electronic states are no longer available to form Cooper pairs and to enhance the superconducting transition temperature. The opposite is also true; if a superconducting gap opens, the states involved in forming this gap are no longer available to take part in a charge-density-wave transition. It appears that charge density waves and superconductivity compete for the same portion of the Fermi surface and thus inhibit each other. In this paper, we will review a unique situation with respect to the competition between these two ground states and will also discuss how this competition affects the anomalous behavior of critical field in EuMo6S, at high pressure.     

硼烯纳米带能带结构和态密度的第一性原理研究

基于密度泛函理论,采用第一性原理的方法计算H修饰边缘不同宽度硼稀纳米带的电荷密度、电子能带结构、总态密度和分波态密度。结果表明,硼烯纳米带的宽度大小影响着材料的导电性能,宽度5的硼烯纳米带是间接带隙简并半导体,带隙值为0.674 eV,而宽度7的硼烯纳米带却具有金属材料的性质。分波态密度表明,宽度5的硼烯纳米带的费米能级附近主要是由B-2s、2p电子态贡献,H-1s主要贡献于下价带且具有局域性,消除了材料边缘的不稳定性。宽度7的B-2p和H-1s电子态贡献的导带和价带处于主导地位,费米能级附近B-2p和H-1s电子态的杂化效应影响材料的整体发光性能。     

Asymmetric zero-bias anomaly for strongly interacting electrons in one dimension

We study a system of one-dimensional electrons in the regime of strong repulsive interactions, where the spin exchange coupling J is small compared with the Fermi energy, and the conventional Tomonaga-Luttinger theory does not apply. We show that the tunneling density of states has a form of an asymmetric peak centered near the Fermi level. In the spin-incoherent regime, where the temperature is large compared to J, the density of states falls off as a power law of energy epsilon measured from the Fermi level, with the prefactor at positive energies being twice as large as that at the negative ones. In contrast, at temperatures below J the density of states forms a split peak with most of the weight shifted to negative epsilon.     

Effects of annealing on gap states in amorphous Si films

Annealing behaviors of the activation energy for electrical conduction, the optical gap, and the spin density in amorphous Si are investigated. It is found that the Fermi level shifts downwards with the decrease of the spin density, increasing the decay length of the wave function of localized state at the Fermi level. The downward shift of the Fermi level suggests that the localized states in the upper energy region in the gap are annealed out more easily than those in the lower one.     

硼-碳和硼-氮量子点器件的输运特性研究

用第一性原理研究了硼-碳和硼-氮量子点器件的输运特性以及电流电压特性.研究结果表明相同数量原子组成的硼-碳和硼-氮器件其输运特性及电流电压特性有很大差别.硼-碳器件在Fermi能附近有较大的态密度,而硼-氮器件的能级在Fermi能附近有很大的间隙,Fermi能位于间隙中.从电流特性中可以看出,硼-碳器件表现出导体的特性,而硼-氮器件表现出半导体的特性.     

Fermi Gas in D-Dimensional Space

We consider a Fermi gas in D-dimensional spaceand show how the physical properties of the systembehave as a function of the dimension D, in particular,the density of states, the Fermi energy, and the radius of the Fermi hypersphere.     

Mn-N共掺p型ZnO的第一性原理计算

基于密度泛函理论的第一性原理平面波超软赝势法对ZnO(Mn,N)体系的晶格结构、形成能、态密度以及电荷密度进行了计算和理论研究.研究结果表明,Mn和N共掺杂ZnO体系具有更低的杂质形成能和更高的化学稳定性,更加适合p型掺杂.Mn和N以1:2的比例掺杂时,体系的形成能降低,体系更稳定;同时,体系中形成双受主能级缺陷,使得杂质固溶度增大,体系中载流子数增多,p型化特征更明显.此外,研究发现相比于N单掺杂ZnO体系,Mn和N原子共掺杂ZnO体系有更多的杂质态密度穿越费米能级,在导带与价带之间形成更宽的受主N 2p的杂质态,同时空穴有效质量变小.与Mn-N共掺杂体系相比,Mn-2N共掺杂体系的受主杂质在费米能级附近的态密度更加弥散,非局域化特征明显.因此,Mn-N共掺杂有望成为p型掺杂的更有效的手段.     

Evolution of electronic states in thin Ca(001) flms in strong electrostatic fields

The transformation of electronic states in Ca(001) films in strong electrostatic fields is studied using electron density functional theory. It is shown that an excess film charge of either sign pins the Fermi level (with respect to the conduction band edge) in a wide range of fields. For positively charged films, the change in the density of states at the Fermi level is small but the energy derivative of the density of states changes sign with increasing excess charge of the film. For negatively charged Ca(001) films, the change in the density of states at the Fermi level plays the main role in stabilizing the width of the occupied part of the conduction band; this should be manifested in the electronic thermodynamic and transport properties of negatively charged Ca(001) films with quantum confinement.     

Evolution of individual quantum Hall edge states in the presence of disorder

By using the Bloch eigenmode matching approach, we numerically study the evolution of individual quantum Hall edge states with respect to disorder. As demonstrated by the two-parameter renormalization group flow of the Hall and Thouless conductances, quantum Hall edge states with high Chern number n are completely different from that of the n = 1 case. Two categories of individual edge modes are evaluated in a quantum Hall system with high Chern number. Edge states from the lowest Landau level have similar eigenfunctions that are well localized at the system edge and independent of the Fermi energy. On the other hand, at fixed Fermi energy, the edge state from higher Landau levels exhibit larger expansion, which results in less stable quantum Hall states at high Fermi energies. By presenting the local current density distribution, the effect of disorder on eigenmode-resolved edge states is distinctly demonstrated.     

Electronic structure and reactivity of ultra-thin Fe films on a Rh(100) surface

The electronic structure and reactivity of ultra-thin Fe films on a Rh(100) surface have been investigated by angle-resolved ultraviolet photoelectron spectroscopy (ARUPS) and thermal desorption spectroscopy (TDS). The dispersion of d-bands of a clean Rh surface is consistent with the projection of the bulk band structure. One monolayer of Fe film shows a systematic shift of d-bands toward large binding energy by 0.4 eV and a large reduction in the density of states just below the Fermi level, in particular, around the M point. In accordance with the decrease in the density of states at the Fermi level, the bonding energy of hydrogen is greatly reduced to 245 kJ/mol on a 1 ML (ML = monolayer) Fe film, although the sticking coefficient is still in the range of 0.1–0.3. The successive increase in activation energy for the desorption of hydrogen with the increase of Fe film thickness from 1 to 3 ML is associated with a recovery of the density of states at the Fermi level.     

First principles study of the electronic structures of erbium silicides with non-frozen 4f treatment

The electronic structures (especially 4f states) of hexagonal and tetragonal erbium silicides are investigated within density functional theory. Contrary to previous theoretical studies on these compounds, Er 4f electrons are treated as valence state electrons, explicitly taking into account the on-site Coulomb interactions. Total energy calculations show that the relaxed hexagonal ErSi_1.7 is more stable than the tetragonal structure, consistently with related experimental observations. The calculated total density of states of the hexagonal ErSi_1.7 agrees well with the experimental valence-band spectrum in a wide energy range from 0 to 12 eV below the Fermi level. In addition, our study indicates that the occupied 4f states in erbium silicides can also locate in the energy range of 0–4.0 eV below the Fermi energy, much different from the prediction of the previously adopted Er ion model.     

Observation of a degenerate Fermi gas confined by a standing electromagnetic wave

We have observed a gas of Fermi atoms confined in the antinodes of a standing electromagnetic wave. The standing wave is formed by two counter-propagating beams with the wavelength of 10.6 μm focused on the same spot. Each antinode confines a pancake-shaped cloud of 7500 lithium-6 atoms in two equally populated spin states at the temperature T = 0.1E _F, where E _F is the Fermi energy. The system is in the regime beyond the local density approximation: Only the 3 lowest energy states of the axial motion are populated. The system may become an instrument for the study of 2D Fermi physics and 3D effects beyond the local density approximation.     

氧化石墨烯纳米带能带结构和态密度的第一性原理研究

基于密度泛函理论,采用第一性原理方法,计算了氧化石墨烯纳米带的电荷密度、能带结构和分波态密度。结果表明,石墨烯纳米带被氧化后,转变为间接带隙半导体,带隙值为0.375 e V。电荷差分密度表明,从C原子和H原子到O原子之间有电荷的转移。分波态密度显示,在导带和价带中C-2s、2p,O-2p,H-1s电子态之间存在强烈的杂化效应。在费米能级附近,O-2p态电子局域效应的贡献明显,对于改善氧化石墨烯纳米带的半导体发光效应起到了主要作用。     

Pd对Ti合金钝化影响的电子理论研究

采用递归法计算了Ti合金的电子态密度、环境敏感镶嵌能、费米能级等电子结构参量.计算发现Pd在晶体体内比在其表面的环境敏感镶嵌能高,说明Pd易于在 Ti合金表面偏聚.Pd在表面时,原子团簇形成能为负值,说明Pd以团簇形式分布于合金表面.态密度计算结果表明,Pd的局域态密度局限在很窄的能量范围内(-20—-15 eV),使Ti合金的总态密度在此区出现尖峰.该尖峰的存在降低了Ti合金的费米能级,于是表面含Pd较多的区域费米能级较低,含Pd少或不含Pd的区域费米能级较高.费米能级不同的两区域接触会形成微电池,在腐 关键词： Ti合金 钝化 电子结构 表面     

Band structure of palladium hydride by the augmented-plane-wave method

The band structure of palladium hydride (PdH) is calculated using the augmented-plane-wave method. Using these calculations the Fermi energy, Fermi surface, de Haas-van Alphen frequencies, and density of states have been determined. These results are compared with our previous calculations for Pd and with other reported results for PdH.     

Ferromagnetism in transition-metal-doped II–VI compounds

We report systematical density-functional calculations of ternary transition-metal compounds based on zincblende ZnTe and CdTe semiconductor. Some of them are half-metallic at their optimized cell volumes. The effect of atomic position optimization (and cell volume re-optimization) on the electronic structures is to widen the energy bands near the Fermi energy and to reduce the density of states there. As a result, the Fermi level moves upward and the energy gap of the minority-spin bands at the Fermi energy becomes narrower. Therefore, the half-metallic gaps are reduced, two of them even being closed. These compounds are compatible with the II–VI semiconductors, and could be useful in spin-based electronics.     

MgCNi3的电子结构、光学性质与超导电性

用第一性原理的密度泛函能带计算方法研究了新近发现的超导体MgCNi3的电子能带结构.计算结果表明其电子结构的基本特征是：Ni的3d态和C的2p态的杂化组成了MgCNi3的导带，费米面附近的物理性质主要由来源于Ni的3d电子态决定.在费米能级(EF)以下30eV的范围内，Ni 3d态构成了能带色散微弱的密集电子态，EF恰好落在Ni 3dyz+zx和3d3z2-r2电子态密度.C 2p态分布在EF以下40—70eV的区域内，Mg主要是以二价离子Mg2+的形式存在.Mg原子的掺杂导致了Ni原子的3d态基本上全部占据，引起Ni原子磁矩的消失.费米能级EF处的态密度N(ＥＦ)是550(states/eV·cell)，由此得到的Sommerfeld常数γeal～445mJ/mol·K2.基于第一性原理的光学性质的计算结果表明：在0—12eV的范围内光吸收主要是从占据的Ni 3d态向C　2p和Ni4s的跃迁.根据这些结果得出结论：MgCNi3的超导电性基本上是强耦合的BCS电子-声子作用机理. 关键词： MgCNi3 高温超导体 电子结构 光学性质     

Effect of hole doping on the electronic structure and the Fermi surface in the Hubbard model within norm-conserving cluster pertubation theory

The concentration dependences of the band structure, spectral weight, density of states, and Fermi surface in the paramagnetic state are studied in the Hubbard model within cluster pertubation theory with 2 × 2 clusters. Representation of the Hubbard X operators makes it possible to control conservation of the spectral weight in constructing cluster perturbation theory. The calculated value of the ground-state energy is in good agreement with the results obtained using nonperturbative methods such as the quantum Monte Carlo method, exact diagonalization of a 4 × 4 cluster, and the variational Monte Carlo method. It is shown that in the case of hole doping, the states in the band gap (in-gap states) lie near the top of the lower Hubbard band for large values of U and near the bottom of the upper band for small U. The concentration dependence of the Fermi surface strongly depends on hopping to second (t′) and third (t″) neighbors. For parameter values typical of HTSC cuprates, the existence of three concentration regions with different Fermi surfaces is demonstrated. It is shown that broadening of the spectral electron density with an energy resolution typical of contemporary ARPES leads to a pattern of arcs with a length depending on the concentration. Only an order-of-magnitude decrease in the linewidth makes it possible to obtain the true Fermi surface from the spectral density. The kinks associated with strong electron correlations are detected in the dispersion relation below the Fermi level.     

Edge states of graphene bilayer strip

The electronic structure of the zig-zag bilayer strip is analyzed. The electronic spectraof the bilayer strip is computed. The dependence of the edge state band flatness on thebilayer width is found. The density of states at the Fermi level is analytically computed.It is shown that it has the singularity which depends on the width of the bilayer strip.There is also asymmetry in the density of states below and above the Fermi energy.     

Observation of electron localization in rough gold nanoclusters on the graphite surface

The results of scanning tunneling spectroscopy of the electronic states of Au nanoclusters on the graphite surface are presented. The tunneling current is found to be different at different points of a rough-surface nanocluster. The measured differential current-voltage curve of the clusters is nonmonotonic near the Fermi energy, and the tunneling conductance decreases by almost a factor of two as the cluster volume changes from 1 to 0.1 nm³. This decrease can be associated with the change in the density of the electronic states near the Fermi energy. The observed features are qualitatively described within the framework of the mechanism of electron localization in disordered systems.