Research on the Relationship between Density of States and Conducting Properties of Single-walled Carbon Nanotubes

The analytical expression of the electronic density of states (DOS) for single-walled carbon nanotubes (SWNTs) has been derived on the basis of graphene approximation of the energy E(k) near the Fermi level EF. The distinctive properties of the DOS, the normalized differential conductivity and the current us bias for SWNTs are deduced and analyzed theoretically. The singularities in the DOS (or in the normalized differential conductivity) predict that the jump structure of current (or conductance)-bias of SWNTs exists. All conclusions from the theoretical analysis are in well agreement with the experimental results of SWNT's electronic structure and electronic transport. In other words, the simple theoretical model in this paper can be applied to understand a range of spectroscopic and other measurement data related to the DOS of SWNTs.

Enhancement of refresh time in quasi-nonvolatile memory by the density of states engineering

The recently reported quasi-nonvolatile memory based on semi-floating gate architecture has attracted extensive attention thanks to its potential to bridge the large gap between volatile and nonvolatile memory.However,the further extension of the refresh time in quasi-nonvolatile memory is limited by the charge leakage through the p-n junction.Here,based on the density of states engineered van der Waals heterostructures,the leakage of electrons from the floating gate to the channel is greatly suppressed.As a result,the refresh time is effectively extended to more than 100 s,which is the longest among all previously reported quasi-nonvolatile memories.This work provides a new idea to enhance the refresh time of quasi-nonvolatile memory by the density of states engineering and demonstrates great application potential for high-speed and low-power memory technology.

Spin-Split Joint Density of States in GdN

We present an investigation of the optical constants of the near stoichiometric GdN films. Transmission and reflection spectra are collected for the paramagnetic and the ferromagnetic GdN in the photon energy range of 0.5-5.5 eV. In the ferromagnetic phase, behaviors of minority and majority spin states are specifically focussed on, which indicate spin-split joint density of states. The results confirm the LSDA＋U estimates of energy gap associated with the majority-spins and also the magnitude of spin splitting.

Study of Electronic Density of States: Zintl Alloys

In the present work the electronic density of states of liquid,viz.,Zintli alloys,have been studied only at the composition of their maximum resistivity to have an elementary idea about the behaviors of the alloys with respect to nearly free electron behavior.The study reveals that the anomalous electronic behavior of liquid Li-Pb,Na-Pb,Li-Sn,and Na-Sn can be attributed to the preferential ordering of unlike atoms.

Density of States in Two-Dimensional Square Lattices Around Half Filling with Strong Impurities

We calculate the lowest-order quantum-interference correction to the density of states (DOS) of weakly-disordered two-dimensional (2D) tight-binding square lattices around half filling. The impurities are assumed to be randomly distributed on small fractions of the sites, and have a-strong potential yielding a unitary-limit scattering. In addition to the usual diffusive modes in the retarded-advanced channel, there appear diffusive pi modes in the retarded-retarded (or advanced-advanced) channel due to the existence of particle-hole symmetry. It is found that the pi-mode diffuson gives rise to a logarithmic suppression to the DOS near the band center, which prevails over the positive correction contributed by pi-mode cooperon. As a result, the DOS is subject to a negative total correction. This result is qualitatively different from the divergent behavior of the DOS at the band center predicted previously for disordered 2D two-sublattice models with the particle-hole symmetry.

Spontaneous-emission control by local density of states of photonic crystal cavity

The local density of states （LDOS） of two-dimensional square lattice photonic crystal （PhC） defect cavity is studied. The results show that the LDOS in the centre is greatly reduced, while the LDOS at the point off the centre （for example, at the point （0.3a, 0.4a）, where a is the lattice constant） is extremely enhanced. Further, the disordered radii are introduced to imitate the real devices fabricated in our experiment, and then we study the LDOS of PhC cavity with configurations of different disordered radii. The results show that in the disordered cavity, the LDOS in the centre is still greatly reduced, while the LDOS at the point （0.3a, 0.4a） is still extremely enhanced. It shows that the LDOS analysis is useful. When a laser is designed on the basis of the square lattice PhC rod cavity, in order to enhance the spontaneous emission, the active materials should not be inserted in the centre of the cavity, but located at positions off the centre. So LDOS method gives a guide to design the positions of the active materials （quantum dots） in the lasers.

Local density of states of dc-biased superlattices with time-dependent imperfection

The single-particle Green＇s function for a dc-biased superlattices with single impurity potential varying harmonically with time has been obtained in the framework of U（t,t＇） method and Floquet-Green＇s function. The calculation of the local density of states shows that new states will emerge between the resonant Wannier-Stark states as a result of the intervention of time-dependent impurity potential, and the increase in electric field strength of impurity will result in the growing of the number of new states between the gaps of neighbouring Stark ladders.

Effect of Temperature and Band Nonparabolicity on Density of States of Two Dimensional Electron Gas

The analysis of the density of states for electrons in single quantum well, the conduction band nonparabolicity take is account. It is shown that the degree of conduction band nonparabolicity pronounces depending on the energy density of states. With increasing temperature, a step change in the density of states smoothes and at high temperatures is completely blurred. Nonparabolicity dispersion law manifests itself in a wide range of temperatures. Calculations are carried out for the example of the quantum wells in InAs and InSb.

Density of excess modes below the first phonon mode in four-dimensional glasses

Glasses are known to possess low-frequency excess modes beyond the Debye prediction.For decades,it has been assumed that evolution of low-frequency density of excess modes D(ω) with frequency ω follows a power-law scaling:D(ω)~ω~γ.However,it remains debated on the value of γ at low frequencies below the first phonon-like mode in finitesize glasses.Early simulation studies reported γ=4 at low frequencies in two-(2D),three-(3D),and four-dimensional(4D)glasses,whereas recent observations in 2D and 3D glasses suggested γ=3.5 in a lower-frequency regime.It is uncertain whether the low-frequency scaling of D(ω)~ω^(3.5) could be generalized to 4D glasses.Here,we conduct numerical simulation studies of excess modes at frequencies below the first phonon-like mode in 4D model glasses.It is found that the system size dependence of D(ω) below the first phonon-like mode varies with spatial dimensions:D(ω) increases in2D glasses but decreases in 3D and 4D glasses as the system size increases.Furthermore,we demonstrate that the ω^(3.5)scaling,rather than the ω~4 scaling,works in the lowest-frequency regime accessed in 4D glasses,regardless of interaction potentials and system sizes examined.Therefore,our findings in 4D glasses,combined with previous results in 2D and 3D glasses,suggest a common low-frequency scaling of D(ω)~ ω^3.5) below the first phonon-like mode across different spatial dimensions,which would inspire further theoretical studies.

Discrete vortex bound states with a van Hove singularity in the vicinity of the Fermi level

A theoretical study on discrete vortex bound states is carried out near a vortex core in the presence of a van Hove singularity(VHS) near the Fermi level by solving Bogoliubov–de Gennes(Bd G) equations. When the VHS lies exactly at the Fermi level and also at the middle of the band, a zero-energy state and other higher-energy states whose energy ratios follow integer numbers emerge. These discrete vortex bound state peaks undergo a splitting behavior when the VHS or Fermi level moves away from the middle of the band. Such splitting behavior will eventually lead to a new arrangement of quantized vortex core states whose energy ratios follow half-odd-integer numbers.

Local density of states around two nonmagnetic impurities in cuprate superconductors

The local density of states （LDOS） around two nonmagnetic impurities which are located at different sites is studied within the two-dimensional t-J-U model. The order parameters are determined in a self-consistent way with the Gutzwiller projected mean-field approximation and the Bogoliubov-de Gennes theory. When the two impurities are located one or two sites away, we find the supercon- ductivity coherence peaks are more strongly suppressed and the zero-energy peak （ZEP） has split into two peaks. Whereas when the two impurities are located next to each other, the ZEP vanished, and LDOS does not change a lot compared with the case away from the impurities.

Low-frequency hybridized excess vibrations of two-dimensional glasses

One hallmark of glasses is the existence of excess vibrational modes at low frequenciesωbeyond Debye’s prediction.Numerous studies suggest that understanding low-frequency excess vibrations could help gain insight into the anomalous mechanical and thermodynamic properties of glasses.However,there is still intensive debate as to the frequency dependence of the population of low-frequency excess vibrations.In particular,excess modes could hybridize with phonon-like modes and the density of hybridized excess modes has been reported to follow D_(exc)(ω)~ω^(2)in 2D glasses with an inverse power law potential.Yet,the universality of the quadratic scaling remains unknown,since recent work suggested that interaction potentials could influence the scaling of the vibrational spectrum.Here,we extend the universality of the quadratic scaling for hybridized excess modes in 2D to glasses with potentials ranging from the purely repulsive soft-core interaction to the hard-core one with both repulsion and attraction as well as to glasses with significant differences in density or interparticle repulsion.Moreover,we observe that the number of hybridized excess modes exhibits a decrease in glasses with higher density or steeper interparticle repulsion,which is accompanied by a suppression of the strength of the sound attenuation.Our results indicate that the density bears some resemblance to the repulsive steepness of the interaction in influencing low-frequency properties.

The Density of Energy States for Nonparabolic Dispersion Law in a Strong Magnetic Field

For nonparabolic dispersion law is determined by the density of the energy states (Ns) in a quantizing magnetic field. The effect of temperature on the expansion of the Lan-dau levels of electrons semiconductors with the nonquadratic dispersion is studied. The density of states at low temperatures is calculated from data on high-tem- perature Ns.

Electronic structures and magnetoelectric properties of tetragonal BaFeO_3:an ab initio density functional theory study

First-principles calculations have been performed to investigate the ground state electronic properties of BaFeO3 （BFO）. Local spin density approximation （LSDA） plus U （LSDA＋U） treatment modified the metallic behaviour to insulated one with a band gap of 4.12eV. The spontaneous polarization was found to be 89.3μC/cm^2 with Berry phase scheme in terms of the modern theory of polarization. Fe-3d eg were split into two singlet states （dz2 and dx2-v2）, and Fe-3d t2g were split into one doublet states（dze and dyz） and one singlet states（dzy） after Fe and O displaced along the c axis. Meanwhile the occupation numbers of dx2, dxz, dyz and OT pz （on the top of Fe） were increased at the expense of those in xy plane. Our results showed that it was the sensitivity of hybridization to ferroelectric distortions, not just the total change of hybridization, that produced the possibility of ferroelectricity. Moreover, the increasing occupation numbers of OT pz and Fe dz2 favoured the 180° coupling between Fe-3d eg and Fe-3d t2g, leading to ferromagnetic ordering, which has been confirmed by the increase of magnetic moment by 0.13μB per formula unit in the polarized direction. Hence, the magnetization can be altered by the reversal of external electric field.

Novel Understanding of Electron States Architecture and Its Dimensionality in Semiconductors

Some important insights into the electron-states-architecture (ESA) and its dimensionality (from 3 to 0) in a semiconductor (or generally crystalline) material are obtained. The self-consistency of the set of density of states (DOS) expressions with different dimensionalities is remediated through the clarification and rearrangement of the wave-function boundary conditions for working out the eigenvalues in the wave vector space. The actually too roughly observed and theoretically unpredicted critical points for the dimensionality transitions referring to the integer ones are revealed upon an unusual assumption of the intrinsic energy-level dispersion (ELD). The ELD based quantitative physical model had been established on an immediate instinct at the very beginning and has been properly modified afterwards. The uncertainty regarding the relationship between the de Broglie wavelength of electrons and the dimensionality transitions, seeming somewhat mysterious before, is consequentially eliminated. The effect of the material dimensions on the ELD width is also predicted and has been included in the model. The continuous evolution of the ESA dimensionality is convincingly and comprehensively interpreted and thus the area of the fractional ESA dimensionalities is opened. Another new assumption of the spatial extension shrinkage (SES) closely related to the ELD has also been made and thus the understanding of the behavior of an electron or, in a general sense, a particle has become more comprehensive. This work would manifest itself a new basis for further development of nanoheterostructures (or low dimensional heterostructures including the quantum wells, quantum wires, quantum dots and especially the hetero-dimensional structures). Expected should also be the possible inventions of some novel electronic and optoelectronic devices. More basically, it leads to a new quantum mechanical picture, the essential modifications of Schrödinger equation and Newtonian equation that give rise to a full cosmic-scope picture, and a super-low-speed relativity assumption.

GGA+U study of the electronic energy bands and state density of the wurtzite In_(1-x)Ga_xN

The electronic band structures, densities of states （DOSs）, and projected densities of states （PDOSs） of the wurtzite In1-xGaxN with x=0, 0.0625, 0.125 are studied using the generalized-gradient approximation （GGA） and GGA＋U in density functional theory. Our calculations suggest that in the case of wurtzite InN it is important to apply an on-site Hubbard correction to both the d states of indium and the p states of nitrogen in order to recover the correct energy level symmetry and obtain a reliable description of the InN band structure. The method is used to study the electronic properties of the wurtzite In1-xGaxN. The conduction band minimum （CBM） energy increases, while the valence band maximum （VBM） energy decreases with the increase of the gallium concentration. The effect leads to broadening the band gap （BG） and the valence band width （VBW）. Furthermore, the compressive strain in the crystal can cause the BG and the VBW to increase with the increase of gallium concentrations.

Vortex bound states influenced by the Fermi surface anisotropy

The spatial distribution of vortex bound states is often anisotropic,which is correlated with the underlying property of materials.In this work,we examine the effects of Fermi surface anisotropy on vortex bound states.The large-scale calculation of vortex bound states is introduced in the presence of fourfold or twofold Fermi surface by solving the Bogoliubov–de Gennes(BdG)equations.Two kinds of quasiparticles’behaviors can be extracted from the local density of states(LDOS)around a vortex.The angle-dependent quasiparticles will move from high energy to low energy when the angle varies from curvature maxima to minima of the Fermi surface,while the angle-independent quasiparticles tend to stay at a relatively higher energy.In addition,the weight of angle-dependent quasiparticles can be enhanced by the increasing anisotropy degree of Fermi surface.

Electron states scattering off line edges on the surface of topological insulator

We study the local density of states （LDOS） for electrons scattering off the line edge of an atomic step defect on the surface of a three-dimensional （3D） topological insulator （TI） and the line edge of a finite 3D TI, where the front surface and side surface meet with different Fermi velocities, respectively. By using a S-function potential to model the edges, we find that the bound states existed along the step line edge significantly contribute to the LDOS near the edge, but do not modify the exponential behavior away from it. In addition, the power-law decaying behavior for LDOS oscillation away from the step is understood from the spin rotation for surface states scattering off the step defect with magnitude depending on the strength of the potential. Furthermore, the electron refraction and total reflection analogous to optics occurred at the line edge where two surfaces meet with different Fermi velocities, which leads to the LDOS decaying behavior in the greater Fermi velocity side similar to that for a step line edge. However, in the smaller velocity side the LDOS shows a different decaying behavior as x-1/2, and the wavevector of LDOS oscillation is no longer equal to the diameter of the constant energy contour of surface band, but is sensitively dependent on the ratio of the two Fermi velocities. These effects may be verified by STM measurement with high precision.

Density Functional Theory Studies on the High-pressure Behavior of Crystalline 5,7-Dinitrobenzo-1,2,3,4-tetrazine-1,3-dioxide

The structural and electronic properties of the solid 5,7-dinitrobenzo-1,2,3,4-tetrazine-1,3-dioxide（DNBTDO） under the hydrostatic pressure of 0~100 GPa were investigated using density functional theory method. The predicted crystal structure with the LDA/CA-PZ functional agrees well with the experimental data at the ambient pressure. The structural results show that the b axis is the most compressible, whereas the a and c axes both have slight variation with pressure. The band gap generally decreases with the increasing pressure, which shows that the DNBTDO molecular crystal undergoes an electronic phase transition from semiconductor to metallic system. Through the analysis of band gap, the title compound is most sensitive at 70 GPa. The density of states analysis indicates that the strong peaks split into some small peaks and become wider under compression, which shows the increase of charge overlap and delocalization among the bonded atoms in the system.

Density Functional Theory Study of C_2H_x(x=4～6) Adsorption on the Fe(110) Surface

The density functional theory（DFT） and self-consistent periodic calculation were used to investigate the C2Hx（x = 4～6） species adsorption on the Fe（110） surface. The adsorption energy and equilibrium geometry of the species C2Hx（x = 4～6） on four possible sites（top,hcp,SB and LB） on the Fe（110） surface were predicted and compared. Mulliken charges and density of states analysis of the most stable site have been discussed. It is found that the species of C2H6 and C2H5 are adsorbed strongly on the Fe（110） surface with calculated adsorption energy of -80.24 and -178.89 kJ·mol^-1 at the Fe-LB（long-bridge） ,respectively. However,the C2H4 is adsorbed strongly on the Fe（110） surface with calculated adsorption energies of -114.96 kJ·mol^-1 at the top. The results indicate that the charge transferring process can be completed by chemisorption between Fe（110） surface and the species. Moreover,the chemical bands can be formed by chemisorptions between the Fe（110） surface and the species,too.