Origin of charge density wave formation in insulators from a high resolution photoemission study of BaIrO3

We investigate the origin of charge density wave (CDW) formation in insulators by studying BaIrO3 using high-resolution (1.4 meV) photoemission spectroscopy. The spectra reveal the existence of localized density of states at the Fermi level, E(F), in the vicinity of room temperature. These localized states are found to vanish as the temperature is lowered, thereby, opening a soft gap at E(F), as a consequence of CDW transition. In addition, the energy dependence of the spectral density of states reveals the importance of magnetic interactions, rather than well-known Coulomb repulsion effect, in determining the electronic structure thereby implying a close relationship between ferromagnetism and CDW observed in this compound. Also, Ba core level spectra surprisingly exhibit an unusual behavior prior to CDW transition.     

LaB6与TaC混合涂层热阴极

研究了一种LaB6与TaC混合涂层热阴极,其发射层通过均匀混合LaB6与TaC粉末得到。比较了该阴极在LaB6与TaC混合比例为1∶1, 2∶1和3∶1下的发射特性,发现混合型LaB6阴极的功函数与多晶LaB6阴极的非常接近,在3∶1的混合比例下,电极的发射电流稳定,得到的电流密度为30 A/cm2。该电极可被应用于需要大电流密度和超大面积阴极的真空电子器件及动态真空电子束设备中。     

Structural, Electronic Properties and Chemical Bonding of Borate Li4CaB2O6 under High Pressure： an Ab Initio Investigation

We calculate structural, electronic properties and chemical bonding of borate Li4CaB2O6 under high pressure by means of the local density-functional pseudopotential approach. The equilibrium lattice constants, density of states, Mulliken population, bond lengths, bond angles as well as the pressure dependence of the band gap are presented. Analysis of the simulated high pressure band structure suggests that borate Li4CaB2O6 can be used as the semi-conductor optical material. Based on the Mulliken population analysis, it is found that the electron transfer of the Li atom is very different from that of other atoms in the studied range of high pressures. The charge populations of the Li atom decrease with the pressure up to 60 GPa, then increase with the pressure.     

基于六硼化镧与壳聚糖的光热转换生物材料

为实现光合细菌(PSB)产氢过程的光分频利用,用六硼化镧(LaB_6)和壳聚糖制备了光热转换发光发热生物材料,研究了不同LaB_6纳米颗粒的生物材料在可见光下的吸光特性和光热转换特性。研究发现:该生物材料能较好地透过510~650 nm波长的光为PSB产氢供给光能,而其他波段的光用于激发LaB_6粒子产热为PSB提供热能。LaB_6纳米颗粒的吸光度及光热转换能力受颗粒尺寸影响显著,当生物材料中LaB_6颗粒平均水力直径为295 nm时,12 min内的温升速率为0.41℃/min,是载玻片的5.4倍。     

Point defects, ferromagnetism, and transport in calcium hexaboride

The formation energy and local magnetic moment of a series of point defects in CaB6 are computed using a supercell approach within the generalized gradient approximation to density functional theory. It is found that the substitution of Ca by La does not lead to the formation of a local moment, while a neutral B6 vacancy carries a moment of 2.4 Bohr magnetons. A plausible mechanism for the ferromagnetic ordering of these moments is suggested. Since the same broken B-B bonds appear on the preferred (100) cleavage planes of the CaB6 structure, it is argued that internal surfaces in polycrystals as well as external surfaces in general will make a large contribution to the observed magnetization.     

LaB_6 Work Function and Structural Stability under High Pressure

The work functions of the(110) and(100) surfaces of LaB_6 are determined from ambient pressure to 39.1 GPa.The work function of the(110) surface slowly decreases but that of the(100) surface remains at a relatively constant value. To determine the reason for this difference, the electron density distribution(EDD) is determined from high-pressure single-crystal x-ray diffraction data by the maximum entropy method. The EDD results show that the chemical bond properties in LaB_6 play a key role. The structural stability of LaB6 under high pressure is also investigated by single-crystal x-ray diffraction. In this study, no structural or electronic phase transition is observed from ambient pressure to 39.1 GPa.     

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.     

Work Function Measurement of Lanthanum - Boron Compounds

The La-B system was studied between LaB4.24 and LaB29.2, and between 1400 and 2100 K to determine the phase relationship, the chemical activity of the components, the vaporization rate and the vapor composition. A blue colored phase near LaB9 was found to exist between purple colored LaB6 and elemental boron. Diffusion is so much slower than vaporization that large composition differences can exist between the surface and the interior which, nevertheless, produce a steady state loss rate from freely vaporizing material. The flux at 1700 K is 6 × 10-10 g/cm2-sec for LaB4 + LaB6 and 7 × 10-11 g/cm2-sec for LaB6 + LaB9. There is an activation energy which lowers the vaporization rate of boron from LaB6. Freely vaporizing material will have a steady state surface composition between LaB6.04 and LaB6.07, depending on temperaure, purity and interior composition. The free energy of formation of LaB6 is (0.071T-351) kJ/mole between 1700 K and 2100 K.     

LaB6场发射尖锥的场发射特性研究

 报道了六硼化镧（LaB₆）场发射尖锥的场发射性能。采用电化学腐蚀方法制作了LaB₆场发射尖锥，并在10^-2～10^-7 Pa 的宽真空度范围内对单尖LaB₆场发射二极管的发射特性进行了测试。发现残余气体电离产生的离子轰击对LaB₆场发射阴极尖锥表面起到了离子清洗作用，使LaB₆场发射尖锥在低真空工作后发射电流大幅度提高。离子轰击是一种适用于LaB₆场发射阴极的激活处理方法。     

对苯二甲酸-双(4-甲氧基苯酯)及其衍生物的结构与光谱

在密度泛函理论B3LYP/6-31 G*水平上计算研究了对苯二甲酸-双(4-甲氧基苯酯)及其OH和F腰接取代化合物的几何结构与红外振动光谱和电子光谱性质。研究发现这类化合物的酯基碳氧原子与苯环形成不同的离域大π键,空间位阻效应和共轭效应使三个苯环位于不同平面上,二面角在53°～59°范围。含时密度泛函理论计算第一激发态的电子垂直跃迁能,表明最大吸收光谱全部源于分子中HOMO→LUMO的π→π*跃迁,对应的最大吸收波长数值位于370～384nm之间,属于紫外区。腰接基对这类化合物的几何结构影响不大,仅由于空间位阻效应,使苯环(1)和苯环(2)之间的二面角增大3°～4°,但对其所在苯环的变形及其氢的振动有一定影响。同时,腰接羟基使HOMO→LUMO的能隙略有减小,最大吸收波长略有增大。腰接氟时因弱的共轭效应使得HOMO→LUMO的能隙减小0.1209eV,导致最大吸收波长红移14nm。     

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.     

Simulating the oxygen K-edge spectrum from grain boundaries in ceramic oxides using the multiple scattering methodology

In this paper we demonstrate the use of the multiple scattering methodology to interpret oxygen K-edge spectra from both the bulk and grain boundaries in a variety of ceramic oxides. The experimental electron energy loss spectra (EELS) used in this study, were obtained from a dedicated scanning transmission electron microscope (STEM). Using the STEM to obtain the spectra has the advantage that each spectrum can be acquired with atomic spatial resolution. While the energy resolution is limited to approximately 0.8 eV, and the angular integration in the microscope apertures precludes momentum resolved spectroscopy, this unprecedented spatial resolution allows the electronic structure at individual defect sites to be determined. Additionally, as the microscope can also provide an atomic resolution image of the defect, the relationship between the atomic structure of the defect and its local electronic structure can be determined. In practice, this is achieved by using the structure observed in the image to build the real space atomic cluster for multiple scattering simulations. Detailed interpretation of the simulations of oxygen K-edge spectra from bulk MgO, CaO, SrTiO3, TiO2, MnO2, Mn3O4, Mn2O3 and MnO are presented. In addition, the simulations from grain boundaries in TiO2 (undoped) and SrTiO3 (undoped and Mn doped) are discussed in relation to quantifying the changes in the local electronic structure that are a direct consequence of the defect structure. The simulations are used to make interpretations of the structure-property relationships at these grain boundaries.     

Isotopic phonon effects in LaB(6)-LaB(6) do not possess cubic symmetry and show a non-random isotope distribution

The isotopic phonon effects in LaB(6) are investigated on the Raman spectra of a series of high-quality single crystals with systematically varied contents of (10)B and (11)B isotopes. A detailed group theoretical analysis enlightens the correlation between distortions of the B(6) octahedra and the splitting or broadening of phonon modes. It is evident that LaB(6) does not have cubic symmetry as assumed so far. A further symmetry reduction of the B(6) octahedra occurs in isotopically mixed crystals. There, the distribution of isotopes is not random as commonly assumed; the probability of associating equal isotopes increases with their mass decreasing.     

单晶LaB6阴极在微波电子枪中的应用

随着自由电子激光器的发展,高亮度微波电子枪越来越受到重视,为满足北京自由电子激光器注入器的要求,高能所进行了国内首台热阴极微波电子枪的实验研究,采用单晶LaB_6做阴极材料。本文描述了在研制过程中所解决的阴极表面处理、夹持、加热等一系列工艺问题,首次采用电子束焊的方法将LaB_6与基金属牢固结合,最后给出实验结果:阴极发射密度可达84A/cm~2,阴极寿命200h,加热灯丝寿命大于500h。     

On the assignment of the carbon K-shell spectra of the methyl halides

Electron energy loss spectra of the methyl halides in the region of carbon K-shell excitation have been obtained at higher resolution than those previously reported. The existence of two electronic transitions between 288 and 290 eV in CH₃F is demonstrated. This result conflicts with a recent SCF calculation which suggests that the σ* (C–F) level in CH₃F is unbound and thus predicts the existence of only one electronic transition in this spectral region. Studies of the carbon K-shell spectra of CH₃Br and CD₃Br demonstrate the vibrational origin of some spectral features. These new results support our earlier tentative assignments for the carbon K-shell spectra of the methyl halides.     

Valence surface electronic states on Ge(001)

The optical, electrical, and chemical properties of semiconductor surfaces are largely determined by their electronic states close to the Fermi level (E{F}). We use scanning tunneling microscopy and density functional theory to clarify the fundamental nature of the ground state Ge(001) electronic structure near E{F}, and resolve previously contradictory photoemission and tunneling spectroscopy data. The highest energy occupied surface states were found to be exclusively back bond states, in contrast to the Si(001) surface, where dangling bond states also lie at the top of the valence band.     

理论研究B3Sin0\- (n=15-20)团簇的几何结构、稳定性和电子特性

基于B3LYP/6-311+G(d)下的密度泛函理论和卡里普索结构预测方法,系统研究了B3Sin0\- (n=15-20)团簇的几何结构、稳定性和电子特性。结构搜索发现,三个硼原子易构成三角结构并包裹在硅团簇笼子中。并通过对比实验和理论的光电子谱,进一步确定基态结构的合理性。此外,利用平均结合能、二阶差分能、最高占据轨道和最低未占据轨道能隙研究了体系的稳定性。最后,讨论了体系电荷的分布和转移、红外和拉曼谱等电子特性。     

Surface-state depopulation on small Ag(111) terraces

The dependence of the local density of states near the Fermi energy E(F) on the width of terraces T is investigated by tunneling scanning spectroscopy on Ag(111) at 7 K. With decreasing T, the electronic density in the occupied surface state shifts monotonically towards E(F), leading to a depopulation at T=3.2 nm in quantitative agreement with a Fabry-Pérot model. Depopulation coincides with a switch from confinement by terrace modulation to step modulation.     

Density-functional theory study of the effect of pressure on the elastic properties of CaB6

Under high pressure, the long believed single-phase material CaB6 was latterly discovered to have a new phase tI56. Based on the density-functional theory, the pressure effects on the structural and elastic properties of CaB6 are obtained. The calculated bulk, shear, and Young's moduli of the recently synthesized high pressure phase tI56-CaB6 are larger than those of the low pressure phase. Moreover, the high pressure phase of CaB6 has ductile behaviors, and its ductility increases with the increase of pressure. On the contrary, the calculated results indicate that the low pressure phase of CaB6 is brittle. The calculated Debye temperature indicates that the thermal conductivity of CaB6 is not very good. Furthermore, based on the Christoffel equation, the slowness surface of the acoustic waves is obtained.     

X-ray absorption investigation of the electronic structure of the CuI@SWCNT nanocomposite

The Cu 2p, I 3d, and C 1sX-ray absorption spectra of the CuI@SWCNT nanocomposite prepared by filling single-walled carbon nanotubes (SWCNTs) with the CuI melt by the capillary technique have been measured with a high-energy resolution using the equipment of the Russian-German beamline at the BESSY electron storage ring. In order to characterize the electronic structure of the nanocomposite and possible changes in the atomic and electronic structures of CuI and SWCNTs in the CuI@SWCNT nanocomposite, the spectra obtained have been analyzed in the framework of the quasi-molecular approach by comparing with the spectra of the pristine (CuI and SWCNT) and reference (CuO) systems. It has been revealed that the encapsulation of the CuI compound inside SWCNTs is accompanied by changes in the electronic structure of CuI and SWCNTs due to the chemical interaction between the filler and carbon nanotubes and the change in the atomic structure of CuI.