Chemically mediated quantum criticality in NbFe2

Laves-phase Nb(1+c)Fe(2-c) is a rare itinerant intermetallic compound exhibiting magnetic quantum criticality at c(cr)～1.5%Nb excess; its origin, and how alloying mediates it, remains an enigma. For NbFe(2), we show that an unconventional band critical point above the Fermi level E(F) explains most observations and that chemical alloying mediates access to this unconventional band critical point by an increase in E(F) with decreasing electrons (increasing %Nb), counter to rigid-band concepts. We calculate that E(F) enters the unconventional band critical point region for c(cr) > 1.5%Nb and by 1.74%Nb there is no Nb site-occupation preference between symmetry-distinct Fe sites, i.e., no electron-hopping disorder, making resistivity near constant as observed. At larger Nb (Fe) excess, the ferromagnetic Stoner criterion is satisfied.     

Proximity effects in normal mental/spin-splitting material/superconductor junctions

We extend the Blonder, Tinkham and Klapwijk (BTK) theory to the study of the coexistence between ferromagnetism and s-wave superconductivity in ferromagnet/superconductor (F/S) structures. It is found that the ferromagnetism and s-wave superconductivity can coexist near the F/S interface, which is induced by proximity effects. On the F side, the density of states (DOS) exhibits some superconducting-like properties, and it displays a damped oscillation from `0' to `$\piE-mail： hlya7505@yahoo.com.cn/qk/85823A/200710/25696438.htmlproximity effects, `\pi' state, Rashba spin--orbit coupling7210, 74503/3/2007 12:00:00 AMWe extend the Blonder, Tinkham and Klapwijk (BTK) theory to the study of the coexistence between ferromagnetism and s-wave superconductivity in ferromagnet/superconductor (F/S) structures. It is found that the ferromagnetism and s-wave superconductivity can coexist near the F/S interface, which is induced by proximity effects. On the F side, the density of states (DOS) exhibits some superconducting-like properties, and it displays a damped oscillation from `0' to `$\pi$' states with increasing either the thickness of F film or the exchange energy. We also study the influences of the spin-polarized exchange splitting in the F and the spin-degeneracy by Rashba spin--orbit coupling (RSOC) in the two-dimensional electron gas (2DGE) on the proximity effects. It is shown that the case of Rashba spin-degeneracy is very different from that of the spin-polarized exchange splitting.http://cpb.iphy.ac.cn/CN/10.1088/1009-1963/16/10/042https://cpb.iphy.ac.cn/CN/article/downloadArticleFile.do?attachType=PDF&id=1088232007-10-08' states with increasing either the thickness of F film or the exchange energy. We also study the influences of the spin-polarized exchange splitting in the F and the spin-degeneracy by Rashba spin--orbit coupling (RSOC) in the two-dimensional electron gas (2DGE) on the proximity effects. It is shown that the case of Rashba spin-degeneracy is very different from that of the spin-polarized exchange splitting.     

Role of boron p-electrons and holes in superconducting MgB2, and other diborides: a fully relaxed, full-potential electronic structure study

We present the results of fully relaxed, full-potential electronic structure calculations for the new superconductor MgB (2), and BeB (2), NaB (2), and AlB (2), using density-functional-based methods. Our results, described in terms of (i) density of states (DOS), (ii) band structure, and (iii) the DOS and the charge density around the Fermi energy E(F), clearly show the importance of B p-band for superconductivity. In particular, we show that around E(F), the charge density in MgB (2), BeB (2), and NaB (2) is planar and is associated with the B plane. For BeB (2) and NaB (2), we find significant differences in their electronic structure due to differences in the number of valence electrons and the lattice constants a and c.     

准一维三平行链无序系统电子结构

利用负本征值理论计算方法,重点计算出准一维平行三链无序系统的电子态密度,对比研究了一维单链、准一维双链的情况.在对角无序、非对角无序条件下,具体探讨了电子结构、局域化形成、系统能量分布及维数效应等问题.研究表明,对角无序主要引起电子局域态的增多,非对角无序则使系统的能量分布范围发生变化;通过对一维到带状系统电子结构变化的研究,观察到在相同条件下,从一维到带状系统,电子态密度的峰值数目在增加,而电子态密度为零的能量区间减少,体现出电子能带结构的维数效应.     

Critical temperature and energy gap in superconductors with singular density of states

The influence of-functional (symmetric as well as asymmetric) singularities in density of states (DOS) on the critical temperature and zero temperature energy gap is calculated. Surprisingly, we have obtained the same function for the off-symmetry of the peak position in DOS on the corresponding critical temperature as for the temperature dependence of the energy gap in the strong-coupling limit. The enhancement of the critical temperature due to the singularity (compared with the constant DOS near the Fermi surface) is much lower for strong-coupling superconductors than in the weak-coupling limit. Hence, the singularity in DOS cannot be the exclusive reason for large values of critical temperatures in highTc superconductors.This work was supported by the grant GA SAV 188/1991.     

Phonon density of states in nanocrystalline<Superscript>57</Superscript>Fe

The Born-von Karman model is used to calculate phonon density of states (DOS) of nanocrystalline bcc Fe. It is found that there is an anisotropic stiffening in the interatomic force constants and hence there is shrinking in the nearest-neighbour distances in the nanophase. This leads to additional vibrational modes above the bulk phonons near the bottom of the phonon band. It is found that the high energy phonon modes of nanophase Fe are the surface modes. The calculated phonon DOS closely agree with the experimental data except a peak at 37 meV. The calculated phonon dispersion relations are also compared with those of the bulk phonons and anomalous behaviour is discussed in detail. The specific heat in nanophase enhances as compared to bulk phase at low temperatures and the calculated Debye temperature Θ_D agrees with the experimental results. It is predicted that the nanocrystalline Fe may consist of about 14 GPa pressure     

用SCLC法研究低k多孔SiO2:F薄膜的隙态密度

用溶胶-凝胶法制备了低k多孔SiO₂:F薄膜，用空间电荷限制电流法(SCLC)研究了多孔SiO₂:F薄膜中的隙态密度以及掺F量对隙态密度的影响，得到了平衡费米能级附近的隙态密度约为7×10¹⁵cm^-3·eV^-1，以及带隙中隙态随能量的分布. 并对造成隙态的主要原因也进行了讨论.     

Local electronic structures in electron-doped cuprates with coexisting orders

Motivated by the observation of a so-called non-monotonic gap in recent angle-resolved photoemission spectroscopy measurement, we study the local electronic structure near impurities in electron-doped cuprates by considering the influence of antiferromagnetic (AF) spin-density-wave (SDW) order. We find that the evolution of density of states (DOS) with AF SDW order clearly indicates the non-monotonic d-wave gap behavior. More interestingly, the local DOS for spin-up is much different from that for spin-down with increasing AF SDW order. As a result, the impurity induced resonance state near the Fermi energy exhibits a spin-polarized feature. These features can be detected by spin-polarized scanning tunneling microscopy experiments.     

Thermoelectric properties and electronic structure of Al-doped ZnO

Impure ZnO materials are of great interest for high temperature thermoelectric application. In this work, we present the effects of Al-doping on the thermoelectric properties and electronic structures of a ZnO system. We find that, with increasing Al concentrations, the electrical conductivity increases and the thermal conductivity decreases significantly, whereas, the Seebeck coefficient decreases slightly. Nevertheless, the figure of merit (ZT) increases owing to high electrical conductivity and low thermal conductivity. On the other hand, the electronic band structures show that the position of the Fermi level is moved upwards and the bands split near the valence-band top and conduction-band bottom. This is due to the interaction between the Al3p and Zn4s orbitals, which drive the system towards semimetal. Besides, the Density Of States (DOS) analysis shows that the introduction of Al atom obviously reduces the slope d(DOS)/dE near the Fermi level. Based on the calculated band structures, we are able to explain qualitatively the measured transport properties of the Al-doped ZnO system.     

Direct observation of the mass renormalization in SrVO3 by angle resolved photoemission spectroscopy

Band dispersions and Fermi surfaces of the three-dimensional Mott-Hubbard system SrVO3 are directly observed by angle-resolved photoemission spectroscopy. An observed spectral weight distribution near the Fermi level (E(F)) shows cylindrical Fermi surfaces as predicted by band-structure calculations. By comparing the experimental results with calculated surface electronic structures, we conclude that the obtained band dispersion reflects the bulk electronic structure. The enhanced effective electron mass obtained from the energy band near E(F) is consistent with the bulk thermodynamic properties and hence with the normal Fermi-liquid behavior of SrVO3.     

双导带Anderson晶格的Slave-Boson平均场理论

应用Slave-Boson技术和泛函积分方法,处理了双导带Anderson晶格模型。在鞍点近似下,求得了系统的电子态密度和一些低温热力学量。结果表明,由于系统的相干性和f-c混合作用,电子态密度在费密面附近出现赝能隙结构。系统的低温热力学量具有重费密子特性。 关键词：     

Electronic structures of the F-terminated AlN nanoribbons

Using the first-principles calculations, electronic properties for the F-terminated AlN nanoribbons with both zigzag and armchair edges are studied. The results show that both the zigzag and armchair AlN nanoribbons are semiconducting and nonmagnetic, and the indirect band gap of the zigzag AlN nanoribbons and the direct band gap of the armchair ones decrease monotonically with increasing ribbon width. In contrast, the F-terminated AlN nanoribbons have narrower band gaps than those of the H-terminated ones when the ribbons have the same bandwidth. The density-of-states (DOS) and local density-of-states (LDOS) analyses show that the top of the valence band for the F-terminated ribbons is mainly contributed by N atoms, while at the side of the conduction band, the total DOS is mainly contributed by Al atoms. The charge density contour analyses show that Al–F bond is ionic because the electronegativity of F atom is much stronger for F atom than for Al atom, while N–F bond is covalent because of the combined action of the stronger electronegativity and the smaller covalent radius.     

The tunneling density-of-states of interacting massless Dirac fermions

We calculate the tunneling density-of-states (DOS) of a disorder-free two-dimensional interacting electron system with a massless-Dirac band Hamiltonian. The DOS exhibits two main features: (i) linear growth at large energies with a slope that is suppressed by quasiparticle velocity enhancement, and (ii) a rich structure of plasmaron peaks which appear at negative bias voltages in an n-doped sample and at positive bias voltages in a p-doped sample. We predict that the DOS at the Dirac point is non-zero even in the absence of disorder because of electron–electron interactions, and that it is then accurately proportional to the Fermi energy. The finite background DOS observed at the Dirac point of graphene sheets and topological insulator surfaces can therefore be an interaction effect rather than a disorder effect.     

Density of states anomalies in hybrid superconductor-ferromagnet-normal metal structures

The results of calculations of the spatially-resolved density of states (DOS) in an S(F/N) bilayer are presented (S is a superconductor, F is a metallic ferromagnet, N is a normal metal) within quasiclassical theory in the dirty limit. Analytical solutions are obtained in the case of thin F, N layers which demonstrate the peculiar features of DOS in this system. The dependences of the minigap and the DOS peak positions on the exchange energy and parameters of the layers are studied numerically.     

Revelation of the role of impurities and conduction electron density in the high resolution photoemission study of ferromagnetic hexaborides

We investigate the temperature evolution of the electronic structure of ferromagnetic CaB6 using ultrahigh resolution photoemission spectroscopy; the electronic structure of paramagnetic LaB6 is used as a reference. High resolution spectra of CaB6 reveal a finite density of states at the Fermi level E(F) at all the temperatures and evidence of impurity induced localized features in the vicinity of E(F), which are absent in the spectra of LaB6. Analysis of the high resolution spectra suggests that disorder in the B sublattice inducing partial localization in the mobile electrons and low electron density at E(F) is important to achieve ferromagnetism in these systems.     

Density-of-state oscillation of quasiparticle excitation in the spin density wave phase of (TMTSF)2ClO4

Systematic measurements of the magnetocaloric effect, heat capacity, and magnetic torque under a high magnetic field up to 35 T are performed in the spin density wave (SDW) phase of a quasi-one-dimensional organic conductor (TMTSF)2ClO4. In the SDW phase above 26 T, where the quantum Hall effect is broken, rapid oscillations (ROs) in these thermodynamic quantities are observed, which provides clear evidence of the density-of-state (DOS) oscillation near the Fermi level. The resistance is semiconducting and the heat capacity divided by temperature is extrapolated to zero at 0 K in the SDW phase, showing that all the energy bands are gapped, and there is no DOS at the Fermi level. The results show that the ROs are ascribed to the DOS oscillation of the quasiparticle excitation.     

Hybridized nature of pseudogap in Kondo insulators CeRhSb and CeRhAs

We studied the electronic structure of Kondo insulators CeRhSb and CeRhAs using high-resolution photoemission spectroscopy. We found that the 4f-derived density of states shows a depletion (pseudogap) at E(F) in contrast to metallic Kondo materials. It was found that the size of the f pseudogap is smaller than that of conduction electrons ( c pseudogap) while both scale well with the Kondo temperature. The present results indicate that the hybridization between 4f and conduction electrons near E(F) is essential for the Kondo gap in the Ce-based compounds.     

Force Distributions near Jamming and Glass Transitions

We calculate the distribution of interparticle normal forces P(F) near the glass and jamming transitions in model supercooled liquids and foams, respectively. P(F) develops a peak that appears near the glass or jamming transitions, whose height increases with decreasing temperature, decreasing shear stress and increasing packing density. A similar shape of P(F) was observed in experiments on static granular packings. We propose that the appearance of this peak signals the development of a yield stress. The sensitivity of the peak to temperature, shear stress, and density lends credence to the recently proposed generalized jamming phase diagram.     

Hopping transport in molecularly doped polymers: Joint modelling of positional and energetic disorder

Hole transport in molecularly doped polymers (MDPs) is modelled as random walks in a bias field E over organic donors D embedded in a polymer matrix. Positional disorder for donor fraction p < 1 is represented by randomly placing donors at sites in a fcc lattice, while energetic disorder is given by a Gaussian distribution of site energies with width and spatial correlations in a sphere of radius R c . Random walks generated by Marcus or small polaron rates for steps between nearby donors yield the mobility w( E , T ). In addition to and R c , the rates depend on the parameters nand ufor the distance dependence and reorganization energy respectively. With tritolylamine (TTA) in polystyrene as the paradigm, a procedure is presented for fixing the interdependent parameters , u, nand R c that reproduce the field and temperature dependences of w( E , T ) over a wide range of p that includes dilute systems with different TTA packings enforced by saturated bonds. Positional disorder exceeds energetic disorder in dilute systems and yields constant w( E , T 0 ) near room temperature. Joint modelling of TTA and related systems accounts for the characteristic w( E , T ) of MDPs and substantially extends the picture of hopping between localized states, with nincreased by about 15% and reduced by about 25% from conventional analysis using the Gaussian disorder model. Similar parameter changes are expected in other MDPs based on the compensation temperature T 0 and on scaling TTA results.     

Disorder and pseudogap in strongly correlated systems: Phase diagram in the DMFT + Σ approach

The influence of disorder and pseudogap fluctuations on the Mott insulator-metal transition in strongly correlated systems has been studied in the framework of the generalized dynamic mean field theory (DMFT + Σ approach). Using the results of investigations of the density of states (DOS) and optical conductivity, a phase diagram (disorder-Hubbard interaction-temperature) is constructed for the paramagnetic Anderson-Hubbard model, which allows both the effects of strong electron correlations and the influence of strong disorder to be considered. Strong correlations are described using the DMFT, while a strong disorder is described using a generalized self-consistent theory of localization. The DOS and optical conductivity of the paramagnetic Hubbard model have been studied in a pseudogap state caused by antiferromagnetic spin (or charge) short-range order fluctuations with a finite correlation length, which have been modeled by a static Gaussian random field. The effect of a pseudogap on the Mott insulator-metal transition has been studied. It is established that, in both cases, the static Gaussian random field (related to the disorder or pseudogap fluctuations) leads to suppression of the Mott transition, broadening of the coexistence region of the insulator and metal phases, and an increase in the critical temperature at which the coexistence region disappears.