GGA + U Study of the Optical Properties of α-BeH2

The optical properties of α-BeH2 in an Orthorhombic crystal structure with the space group (Ibam) are investigated. We have calculated the optical properties including dielelectric function, refractive index and extinction coefficient, using density functional approach. A theoretical explanation of the relationship between the dielectric function and other optical constants has been provided. Furthermore, the real and imaginary components of the dielectric function have been examined. The effects of the exchange-correlation potentials (GGA and GGA + U) applied on this compound’s absorption peaks and edges have also been investigated. It was found that using the GGA + U approximation caused the conduction band to shift, which in turn caused the initial absorption peak to shift.

Design of an efficient collector for the HIAF electron cooling system

A collector with high perveance,efficient recu-peration,and low secondary emissions is required for the 450-keV electron cooler in the HIAF accelerator complex.To optimize the collection efficiency of the collector,a simulation program,based on the Monte Carlo simulations,was developed in the world’s first attempt to calculate the electron collection efficiency.In this program,the backscattering electrons and secondary electrons generated on the collector surface are calculated using a Monte Carlo approach,and all electron trajectories in the collector region are tracked by the Runge–Kutta method.In this paper,the features and structure of our program are described.The backscattering electron yields,with various collector surface materials,are calculated using our pro-gram.Moreover,the collector efficiencies for various col-lector structures and electromagnetic fields are simulated and optimized.The measurement results of the collection efficiency of the HIAF collector prototype and the CSRm synchrotron are also reported.These experimental results were in good agreement with the simulation results of our program.

The Usage of Two Dielectric Function Models

This paper presents an overview of the history, modifications, characteristics, and applications of two well known dielectric function models ——the Forouhi-Bloomer model and the Tauc-Lorentz model——which have been widely used for the extraction and parameterization of optical constants in semiconductors and dielectrics. Based on analysis of their inherent characteristics and comparison via demonstrative examples, deeper and wider usage of the two models is predicted.

Infrared active phonon modes and ionicity of single crystal MgAl2O4

Near-normal incident infrared reflectivity spectra of （100） MgAl2O4 spinel single crystal have been measured at different temperatures in the frequency region between 50 and 6000 cm^-1. Eight infrared-active phonon modes are identified, which are fitted with the factorized form of the dielectric function. The dielectric property and optical conductivity of the MgAl2O4 crystal are analysed. From TO/LO splitting, the effective Szigeti charges and Born effective charges at different temperatures are calculated for studying the ionicity and the effect of polarization. Based on the relationship between the （LO-TO）1 splitting, which represents the transverse and longitudinal frequencies splitting of the highest energy phonon band in the reflectivity spectrum, and the ionic-covalent parameter, the four main phonon modes are assigned. MgA1204 can be considered as a pure ionic crystal and its optical characters do not change with decreasing temperature, so it may be used as a suitable substrate for high-Tc superconducting thin films.

On the dielectric response function and dispersion relation in strongly coupled magnetized dusty plasmas

Using the generalized viscoelastic fluid model, we derive the dielectric response function in a strongly coupled dusty magnetoplasma which reveals two different dust acoustic（DA） wave modes in the hydrodynamic and kinetic limits. The effects of the strong interaction of dust grains and the external magnetic on these DA modes, as well as on the shear wave are examined. It is found that both the real and imaginary parts of DA waves are significantly modified in strongly coupled dusty magnetoplasmas. The implications of our results to space and laboratory dusty plasmas are briefly discussed.

Band gaps structure and semi-Dirac point of two-dimensional function photonic crystals

Two-dimensional function photonic crystals, in which the dielectric constants of medium columns are the functions of space coordinates , are proposed and studied numerically. The band gaps structures of the photonic crystals for TE and TM waves are different from the two-dimensional conventional photonic crystals. Some absolute band gaps and semiDirac points are found. When the medium column radius and the function form of the dielectric constant are modulated, the numbers, width, and position of band gaps are changed, and the semi-Dirac point can either occur or disappear. Therefore,the special band gaps structures and semi-Dirac points can be achieved through the modulation on the two-dimensional function photonic crystals. The results will provide a new design method of optical devices based on the two-dimensional function photonic crystals.

Photoelectric Property of Polyaniline Doped with Organic Sulphonic Acid

Photoelectric property of polyaniline doped with dodecyl-benzene sulphonic acid (DBSA) is studied. The result shows that the concentration of carrier increases obviously, when polyaniline doped with DBSA is irradiated with light. Mixture of sensitive material is advantageous to the absorption of polyaniline in visible light spectrum, and the conductivity is also improved. The results of dielectric measurements on polyaniline doped with DBSA in an Al-PAn-DBSA-Al configuration as function of frequency and temperature are reported. The space-charge polarization phenomenon is observed. Carrier lifetime is microsecond magnitude and mobility is (0.001～0.1) cm 2/V·s, which are obtained by calculation or experiment. The active energy is obtained from the relation between conductivity and temperature. The conducting mechanism of PAn-DBSA is analyzed.

The features of band structures for woodpile three-dimensional photonic crystals with plasma and function dielectric constituents

The features of the band structures of woodpile three-dimensional （3D） photonic crystals composed of plasma and function dielectric constituents, referred to as function plasma photonic crystals （FPPCs）, are theoretically studied by a modified plane wave expansion method, and the formulas for computing the band structures are derived. The arrangement for the proposed FPPCs is that the function dielectric columns are surrounded by plasma, and the embedded dielectric columns are stacked according to the woodpile lattices, which are arrayed with facecentered-tetragonal symmetry. The relative permittivity of function dielectric rods depends on the function coefficient and space coordinates. The relationships between the parameters for inserted function dielectric rods and plasma and the band structures are also investigated. The computed results illustrate that the obtained PBG can be tuned by those parameters as mentioned above. Compared to dielectric-air PCs, function dielectric PCs and plasma dielectric PCs with the same topology, a wider bandwidth of the photonic band gap can be observed in the proposed FPPCs. The calculated results also show us another alternative way to realize reconfigurable applications with 3D FPPCs.

Coulomb Screening and Plasmon Excitation in Graphene at Finite Temperature

By using the random phase approximation (RPA) in many-body perturbation theory,we calculate thepolarization function of the electron gas in graphene at finite temperature.Based on this,we calculate the temperaturedependent dielectric function ∈(q).The thermal effect on ∈(q) in various q regions is discussed.The temperaturedependence is found to be quadratic.We also investigate the plasmon dispersion relation at finite temperature,with thezero-temperature relation as a special case.The result is in good agreement with recent experimental data.

Electronic and magnetic properties of BiFeO_3 with intrinsic defects:First-principles prediction

The electronic structure, magnetism, and dielectric functions of BiFeO3 with intrinsic vacancies, including Bi-, Fe-, and O-vacancies （denoted as VFe, VBi, and Vo, respectively） are investigated using the first-principles density functional theory plus U calculations. It is revealed that the structural distortions associated with those vacancies impose significant influences on the total density of state and magnetic behaviors. The existence of VBi favors the excitation of the O2p state into the band gap at 0.4 eV, while the O2p and Fe3d orbitals are co-excited into the band gap around 0.45 eV in VFe- Consequently, a giant net magnetic moment of 1.96 P-B is generated in VFe, and a relatively small moment of 0.13 P-B is induced in VBi, whereas Vo seems magnetically inactive. The giant magnetic moment generated in VFe originates from the suppression of the spatially modulated antiferromagnetic spin structure. Furthermore, VFe and VBi have strong influences on dielectric function, and induce some strong peaks to occur in the lower energy level. In contrast, VO has a small effect.

A study on strain affecting electronic structures and optical properties of wurtzite Mg_(0.25) Zn_(0.75) O by first-principles

We have made a first principles study to investigate density of states, band structure, the dielectric function and absorption spectra of wurtzite Mg0.25Zn0.75O. The calculation is carried out in a-axis and c-axis strain changing in the range from 0.3 to -0.2 in intervals of 0.1. The results calculated from density of states show that the bottom of conduction band is always dominated by Zn 4s and the top of valence band is always dominated by O 2p in a-axis and c-axis strain. Zn 4s will shift to higher energy range when a-axis strain changes in the range from 0.3 to 0, and then shift to lower energy range when a-axis strain changes in the range from 0 to -0.2. But Zn 4s will always shift to higher energy range when c-axis strain changes in the range from 0.3 to -0.2. The variations of band gap calculated from band structure and absorption spectra are also investigated, which are consistent with the results obtained from density of states. In addition, we analyse and discuss the imaginary part of the dielectric function ε2.

Effects of electron temperature on dielectric function and localization of laser beams in underdense collisional plasma

Effects of electron temperature on dielectric function and localization of laser beams in underdense collisional plasmas are investigated. Simulation results show that the electron temperature has a strong effect on the dielectric constant and the laser beam localization. It is observed that due to the influence of the electron temperature, the dielectric function presents some interesting and complicated nonlinear variations, and gives rise to the laser beam lo- calization. Moreover, the amplitudes of the beam width and the beam intensity are subjected to continuously oscillatory variation in the region of localization. In addition, the effects of several parameters on the dielectric function and the beam localization are discussed.

Calculation of Dielectric Function of a Quark-Gluon Plasma

With the hard thermal loop （HTL） resummation technique, we calculate the dielectric function excited by hard gluon in quark-gluon plasma （QCP）. We find that in a section of the space-like region po/p ∈ [0.78, 0.95], there are two extremum structures on the dielectric function curve, while the dielectric function in the HTL approximation decreases monotonously without these properties. Through the analyses of the imaginary part of the dielectric function, we conclude that the character of the dielectric function in this region reflects effects of the Landau damping.

Anisotropic properties of TaS2

The anisotropic properties of 1T- and 2H-TaS2 axe investigated by the density functional theory within the framework of full-potential linearized augmented plane wave method. The band structures of 1T- and 2H-TaS2 exhibit anisotropic properties and the calculated electronic specific-heat coefficient γ of 2H-TaS2 accords well with the existing experimental value. The anisotropic frequency-dependent dielectric functions including the effect of the Drude term are analysed, where the ε^xx（ω） spectra corresponding to the electric field E perpendicular to the z axis show excellent agreement with the measured results except for the ε1^xx（ω） of 1T-TaS2 below the energy level of 2.6 eV which is due to the lack of the enough CDW information for reference in our calculation. Furthermore, based on the values of optical effective mass ratio P of 1T and 2H phases it is found that the anisotropy in 2H-TaS2 is stronger than that in 1T-TaS2.

Calculations of Energy-Loss Function for 26 Materials

We present a fitting calculation of energy-loss function for 26 bulk materials, including 18 pure elements （Ag, A1, Au, C, Co, Cs, Cu, Er, Fe, Ge, Mg, Mo, Nb, Ni, Pd, Pt, Si, Te） and 8 compounds （AgCl, Al2O3, AlAs, CdS, SiO2, ZnS, ZnSe, ZnTe） for application to surface electron spectroscopy analysis. The experimental energy-loss function, which is derived from measured optical data, is fitted into a finite sum of formula based on the Drude-Lindhard dielectric model. By checking the oscillator strength-sum and perfect- screening-sum rules, we have validated the high accuracy of the fitting results. Further-more, based on the fitted parameters, the simulated reflection electron energy-loss spec- troscopy （REELS） spectrum shows a good agreement with experiment. The calculated fitting parameters of energy loss function are stored in an open and online database at http：//micro.ustc.edu.cn/ELF/ELF.html.

Effect of Hydrostatic Pressure on Optical Properties of TlBr and TlCl

We present first principles calculations of optical properties of binary semiconductor compounds TlBr and TlCl.Dependences of dielectric function,reflectivity and refractive index on hydrostatic pressure are calculated using self-consistent scalar relativistic full potential linear augmented plane wave method(FP-LAPW) within a generalized gradient approximation(GGA).They are compared with previous calculations and experimental measurements.Good agreements are found.

Theoretical Studies on Photoionization Cross Sections of Solid Gold

Accurate expression for photoabsorption (photoionization) cross sections of high density system proposed recently is used to study the photoionization of solid gold. The results show that the present theoretical photoianization cross sections have good agreement both in structure and in magnitude with the experimental results of gold crystal. The studies also indicate that both the real part epsilon' and the imaginary part epsilon' of the complex dielectric constant epsilon and the dielectric influence function of a nonideal system have rich structures in low energy side with a range about 50 eV, and suggest that the influence of particle interactions of surrounding particles with the photoionized particle on the photoionization cross sections can be easily investigated using the dielectric influence function. The electron overlap effects are suggested to be implemented in the future studies to improve the accuracy of theoretical photoionization cross sections of a solid system.

Ab Initio Calculation of Dielectric Function in Wurtzite GaN Based on Walter's Model

The wavelength-dependent and frequency-dependent dielectric function of wurtzite-GaN is cMculated totally from fundamental parameters such as the lattice constant using Waiter＇s ab initio model. The errors occurring in the cMculation are carefully reduced by/inear interpolation of energy data. The Kramers-Kronig transform of the real part of greater range is obtained by extrapolation of the reM part. The calculation is time-consuming but meaningful The long-wave results are similar to the experimental data of the photon and are useful for related investigation of properties of wide-gap semiconductors such as electron scattering like the Auger recombination and impact ionization.

Study of magnetic and optical properties of Zn1-xTMxTe(TM = Mn,Fe,Co,Ni) diluted magnetic semiconductors：First principle approach

We present structural,magnetic and optical characteristics of Zn_（1-x）TM_xTe（TM = Mn,Fe,Co,Ni and x = 6.25%）,calculated through Wien2 k code,by using full potential linearized augmented plane wave（FP-LAPW） technique.The optimization of the crystal structures have been done to compare the ferromagnetic（FM） and antiferromagnetic（AFM） ground state energies,to elucidate the ferromagnetic phase stability,which further has been verified through the formation and cohesive energies.Moreover,the estimated Curie temperatures T_c have demonstrated above room temperature ferromagnetism（RTFM） in Zn_（1-x）TM_xTe（TM =Mn,Fe,Co,Ni and x= 6.25%）.The calculated electronic properties have depicted that Mn- and Co-doped ZnTe behave as ferromagnetic semiconductors,while half-metallic ferromagnetic behaviors are observed in Fe- and Ni-doped ZnTe.The presence of ferromagnetism is also demonstrated to be due to both the p-d and s-d hybridizations between the host lattice cations and TM impurities.The calculated band gaps and static real dielectric constants have been observed to vary according to Penn＇s model.The evaluated band gaps lie in near visible and ultraviolet regions,which make these materials suitable for various important device applications in optoelectronic and spintronic.

Manipulating dielectric property of polymer coatings toward highretention-rate lithium metal full batteries under harsh critical conditions

Lithium(Li)metal batteries(LMBs)can potentially deliver much higher energy density but remain plagued by uncontrollable Li plating with dendrite growth,unstable interfaces,and highly abundant excess Li(>50 mAh·cm^(-2)).Herein,different from the artificial layer or three-dimensional(3D)matrix host constructions,various dielectric polymers are initially well-comprehensively investigated from experimental characterizations to theoretical simulation to evaluate their functions in modulating Li ion distribution.As a proof of concept,a 3D interwoven high dielectric functional polymer(HDFP)nanofiber network with polar C-F dipole moments electrospun on copper(Cu)foil is designed,realizing uniform and controllable Li deposition capacity up to 5.0 mAh·cm^(-2),thereby enabling stable Li plating/stripping cycling over 1400 h at 1.0 mA·cm^(-2).More importantly,under the highcathode loading(~3.1 mAh·cm^(-2))and only 0.6×excess Li(N/P ratio of 1.6),the full cells retain capacity retention of 97.4%after 200 cycles at 3.36 mA·cm^(-2)and achieve high energy density(297.7 Wh·kg^(-1)at cell-level)under lean electrolyte conditions(15μL),much better than ever-reported literatures.Our work provides a new direction for designing high dielectric polymer coating toward high-retention-rate practical Li full batteries.