Investigating the structure of the Tin M45N45N45 auger spectrum using auger photoelectron coincidence spectroscopy

Auger photoelectron coincidence spectroscopy (APECS) data were collected for the M₄₅N₄₅N₄₅ Auger peak in coincidence with the 3p_3/2, 3d_3/2 and 3d_5/2 photoelectron lines of Tin. Model spectra were created to fit the APECS data from sets of Gaussian curves defined by Parry-Jones et al., J. Phys. C: Solid State Physics, 12 (1979) 1587. These models were then combined using information about the relative intensities of the peaks from the aforementioned paper to produce a model of the Auger peak which proved a good comparison to high resolution AES spectra. The APECS data revealed satelite structure in the M₅N₄₅N₄₅ peak in coincidence with the 3d_5/2 photoelectron line (M₅N₄₅N₄₅:3d_5/2) due to the Mg Kα₃ line of the X-ray source. There was evidence of a small Coster–Kronig component in the M₄N₄₅N₄₅:3d_3/2 data and the M₄₅N₄₅N₄₅:3p_3/2 data showed intensity in the M₄N₄₅N₄₅ and M₅N₄₅N₄₅ regions also arising from Coster–Kronig processes. The contribution of the M₄N₄₅N₄₅ plasmon was included in each of the APECS models and was reflected in the high resolution AES spectra. Slight oxidation of the surface of the sample during each 24-h period produced a 0.7 eV shift of the singles Auger peak to lower kinetic energies. The shift was not reflected in the coincidence peak which produced a spectrum of a clean surface due to the nature of the coincidence experiment.     

The backscattering factor for the Au N67VV Auger transition

The Au N₆₇VV Auger transition may take place after direct ionization of the N₆₇ subshells or after ionization of the N₄₅ subshells followed by the Coster-Kronig transitions N₄₅N₆₇V. The subshells N₆₇ and N₄₅ have much different ionization energies, by a factor of four, and this creates a problem in quantification of the N₆₇VV signal. Calculations of the backscattering factor from the analytical expressions require knowledge of a single value of the ionization energy. Furthermore, a single value of the ionization energy is needed in calculations of the ionizations cross section. An attempt is made here to decide which ionization energy should be used in calculations by comparison of the experimental energy and emission angle dependence of the AES signal intensity with this dependence determined from theory using different ionization energies. It has been found that the N₆₇VV signal intensity is strongly dominated by ionizations of the N₅ subshell. Furthermore, the ionization cross section for the N₅ subshell is well described by the Casnati et al. formula.     

Si3N4在h-AlN上的晶体化与AlN/Si3N4纳米多层膜的超硬效应

采用反应磁控溅射法制备了一系列具有不同Si₃N₄层厚度的AlN/Si₃N₄纳米多层膜,利用X射线衍射仪、高分辨透射电子显微镜和微力学探针表征了多层膜的微结构和力学性能.研究了Si₃N₄层在AlN/Si₃N₄纳米多层膜中的晶化现象及其对多层膜生长结构与力学性能的影响.结果表明,在六方纤锌矿结构的晶体AlN调制层的模板作用下,通常溅射条件下以非晶态存在的Si₃N₄层在其厚度小于约1nm时被强制晶化为结构与AlN相同的赝形晶体,AlN/Si₃N₄纳米多层膜形成共格外延生长的结构,相应地,多层膜产生硬度升高的超硬效应.Si₃N₄随层厚的进一步增加又转变为非晶态,多层膜的共格生长结构因而受到破坏,其硬度也随之降低.分析认为,AlN/Si₃N₄纳米多层膜超硬效应的产生与多层膜共格外延生长所形成的拉压交变应力场导致的两调制层模量差的增大有关. 关键词： 3N₄纳米多层膜')" href="#">AlN/Si₃N₄纳米多层膜 外延生长 赝晶体 超硬效应     

Si3N4的晶体化和ZrN/Si3N4纳米多层膜的超硬效应

研究了Si₃N₄层在ZrN/Si₃N₄纳米多层膜中的晶化现象及其对多层膜微结构与力学性能的影响. 一系列不同Si₃N₄层厚度的ZrN/Si₃N₄纳米多层膜通过反应磁控溅射法制备. 利用X射线衍射仪、高分辨透射电子显微镜和微力学探针表征了多层膜的微结构和力学性能. 结果表明，由于受到ZrN调制层晶体结构的模板作用，溅射条件下以非晶态存在的Si₃N₄层在其厚度小于0.9 nm时被强制晶化为NaCl结构的赝晶体，ZrN/Si₃N₄纳米多层膜形成共格外延生长的柱状晶，并相应地产生硬度升高的超硬效应. Si₃N₄随层厚的进一步增加又转变为非晶态，多层膜的共格生长结构因而受到破坏，其硬度也随之降低.     

β-C3N4,β-Si3N4和β-Ge3N4的能带结构

采用基于密度泛函理论的线性丸盒轨道原子球近似(LMTO-ASA)从头计算方法,研究了β-C₃N₄,β-Si₃N₄和β-Ge₃N₄的能带结构,得到了它们的能隙分别为:4.1751,5.1788和4.0279eV。对于β-C₃N₄,由于N的部分2p电子占据了非键轨道,禁带宽度较窄;对于β-Si₃N_{4关键词：}     

The N45N67X Coster-Kronig transitions of gold

An experimental and theoretical study of the N₄₅N₆₇N₆₇ super-Coster-Kronig and the N₄₅N₆₇O Coster-Kronig transitions of gold has been undertaken. The results are analysed within an intermediate coupling framework on the basis of the semi-empirical Auger electron model developed by Larkins. The most significant finding is that the transition probability calculations by McGuire based on an atomic system overestimate the relative importance of the N₄₅N₆₇N₆₇ processes in the solid system. The main de-excitation processes are the N₄₅N₆₇ V transitions involving the conduction band of gold.     

Crystallization of amorphous Si3N4 and superhardness effect in HfC/Si3N4 nanomultilayers

HfC/Si₃N₄ nanomultilayers with various thicknesses of Si₃N₄ layer have been prepared by reactive magnetron sputtering. Microstructure and mechanical properties of the multilayers have been investigated. The results show that amorphous Si₃N₄ is forced to crystallize and grow coherently with HfC when the Si₃N₄ layer thickness is less than 0.95 nm, correspondingly the multilayers exhibit strong columnar structure and achieve a significantly enhanced hardness with the maximum of 38.2 GPa. Further increasing Si₃N₄ layer thickness leads to the formation of amorphous Si₃N₄, which blocks the coherent growth of multilayer, and thus the hardness of multilayer decreases quickly.     

M4,5N4,5N4,5 auger electron spectrum of Ba metal

The Al Kα excited M_4,5N_4,5N_4,5 Auger spectrum of Ba has been measured from the metallic sample evaporated on a Ag substrate. The spectrum has been decomposed into individual line components after the background subtraction. The decomposed spectrum has been compared with the theoretical spectrum calculated for the 4d^?2 final state configuration in the mixed coupling scheme applying jj-coupling for the initial state and intermediate coupling for the final state. The most prominent structure of the spectrum shows the two 4d-hole coupling, but the structure which is caused by the Auger transitions M_,45N_2,3V has also been observed. The screening of the core holes in Ba metal seems to be produced by (5d6s) electrons. The simple excited atom model HF-calculations give an Auger kinetic energy shift (metal-free atom) of 16.7 eV, which is comparable to the experimental value 14–18 eV.     

g-C3N4/SnS2异质结构:一类有潜力的光解水催化剂

采用第一性原理方法研究了层间耦合作用对g-C₃N₄/SnS₂异质结构的电子结构和吸光性质的影响.发现g-C₃N₄/SnS₂是一类典型的范德瓦异质结构,能有效吸收可见光,其价带顶和导带底与水的氧化还原势匹配,且由于电荷转移而导致的界面处极化场有利于光生载流子的分离.这些理论研究结果表明g-C₃N₄/SnS₂异质结构是一类非常有潜力的光解水催化材料.     

Ga6N6团簇结构性质的理论计算研究

在密度泛函理论的基础上，对Ga₆N₆团簇进行了第一性原理、全电子、从头计算，得到了10种可能的三维空间结构及其电子结构.其中最稳定结构的一对GaN原子的平均结合能为9.748 eV，因此是可能存在的.但与他人计算的Ga₃N₃和Ga₅N₅相比，Ga₆N₆团簇可能不属于“幻数”团簇.最稳定结构的Ga₆N_{6 关键词： GaN 团簇 电子结构}     

Solid-state and atomic features in the valence-band Auger spectra of copper,silver, and gold

High-resolution measurements of the L₃VV, M₄₅VV, and N₆₇VV Auger spectra are reported for copper, silver, and gold, respectively. Qualitative trends in the spectra and experimentally determined values of U_eff/2W (U_eff is the effective energy required to excite two holes on the same atom; W is the d-electron bandwidth) are shown to be consistent with recent predictions by Sawatzky and Cini concerning the relative importance of atomiclike and bandlike features in Auger spectra.     

Magnetic properties of tetragonal uranium compounds I. the U2N2Z-ternaries

In the present work we report the magnetic behaviour of the tetragonal ternaries of the U₂N₂Z-type (Z=Sb, Bi and Te). Magnetic susceptibility measurements performed in a wide temperature range (4.2–1000 K) have shown, that they are ferromagnetically ordered with Curie temperatures 166, 154 and 71 K for U₂N₂Sb, U₂N₂Bi and U₂N₂Te, respectively. For all the investigated compounds the κ^-1_M(T) function in the temperature range above T_C can be expressed as (A/T + B)^-1 - λ.Magnetization measurements were carried out up to magnetic field strengths of 140 kOe in the temperature range from 4.2 to the respective T_C. It follows from these measurements that σ(T)_H and σ(H)_T for U₂N₂Sb and U₂ N₂Bi are typical as for normal ferromagnets. On the other hand, U₂N₂Te exhibits, unexpectedly, two distinct maxima on the σ(T) curves up to fields of 4.5 kOe; one at 45 K and the other one at 71 K. Previous neutron diffraction studies of this compound have shown that the magnetic moments of uranium atoms at 4.2 K are titled by about 20° from the basal plane.The results obtained are interpreted in terms of the crystal-field interaction of the 5f² electrons of the U⁴ ion. In consequence a γ_5t doublet is expected to be the ground-state crystal field level in the U₂N₂Z-type as well as in many other ternary uranium tetragonal compounds. However, in the case U₂N₂Te, the singlet-singlet-doublet “band” as a ground system is postulated.     

Ti掺杂对α″-Fe16N2相稳定性的影响

研究了掺杂Ti对α″-Fe₁₆N₂相稳定性的影响，发现适量Ti掺杂有利于α″-Fe₁₆N₂相的形成．理论分析表明，掺杂适量Ti元素后含Ti的α″-(Fe,Ti)₁₆N₂相的生成焓降低，使α″相的稳定性提高，也使α″相更易制备．Ti浓度为3—15at％的(FeTi)-N薄膜具有高饱和磁化强度，μ₀M_s=2.3—2.5T． 关键词：     

Th3Ni2B2N3 a possible new superconducting compound: insights from electronic band structure

La₃Ni₂B₂N₃, which is similar to YNi₂B₂C and related borocarbides, was earlier studied by the electronic structure calculations [D.J. Singh, W.E. Pickett, Phys. Rev. B 51 (1995) 8668.], and was predicted to be a 3-D metal. In search of new compounds of the borocarbide and related families to get higher T_C, we have studied the compound Th₃Ni₂B₂N₃, by the first principles full potential electronic structure calculations by the linear augmented plane wave method. We get similar band structure for Th₃Ni₂B₂N₃ as found for La₃Ni₂B₂N₃, and the various atom-split component density of states show similar properties. The total electron density of states at Fermi level has been increased to about 92 states per Ry per f.u. as compared to 57 states per Ry per f.u. in La₃Ni₂B₂N₃. The main increase is due to the increased hybridization of the 5f states as seen by the more prominent low energy tail in the Th-component density of states. Based on this enhancement we predict Th₃Ni₂B₂N₃ to be a high temperature superconductor with a T_c in excess of 30 K.     

平面结构Ga5N5团簇电子结构的第一性原理计算研究=

用基于密度泛函理论的第一性原理、全电子、从头算法研究了Ga5N5团簇的一个奇异的稳定平面结构，给出其电子结构、电子亲和势、电离能和结合能。计算结果显示Ga5N5团簇的该平面结构是稳定的，没有自旋磁矩。计算发现在团簇的N3基团中的结合在一起的三个氮原子间有大的电荷转移，尽管没有自由的N3分子能存在。这也许对Ga5N5团簇的具有最低基态能量的该平面结构的稳定性是重要的。     

Mechanical properties and electronic structure of TiC,Ti0.75W0.25C,Ti0.75W0.25C0.75N0.25, TiC0.75N0.25 and TiN

The first-principles calculations are performed to investigate the mechanical properties and electronic structure of TiC, Ti_0.75W_0.25C, Ti_0.75W_0.25C_0.75N_0.25, TiC_0.75N_0.25 and TiN. Density functional theory and ultrasoft pseudopotentials are used in this study. From the formation energy, it is found that nitrogen can increase the stability of TiC. The calculated elastic constants and elastic moduli of TiC compare favorably with other theoretical and experimental values. Tungsten and nitrogen are observed to significantly increase the bulk, shear and Young's modulus of TiC. Through the analysis of B/G and Cauchy pressure, tungsten can significantly improve the ductility of TiC. The electronic structure of TiC, TiN, Ti_0.75W_0.25C, Ti_0.75W_0.25C_0.75N_0.25, and TiC_0.75N_0.25 are used to describe nonmetal–metal and metal–metal bonds. Based on the Mulliken overlap population analysis, the hardness values of TiC, Ti_0.75W_0.25C, Ti_0.75W_0.25C_0.75N_0.25, TiC_0.75N_0.25 and TiN are estimated.     

AlN/Si3N4纳米多层膜的外延生长与力学性能

采用射频磁控溅射方法制备单层AlN, Si₃N₄薄膜和不同调制周期的AlN/Si₃N₄纳米多层膜.采用X射线衍射仪、高分辨透射电子显微镜和纳米压痕仪对薄膜进行表征.结果发现,多层膜中Si₃N₄层的晶体结构和多层膜的硬度依赖于Si₃N₄层的厚度.当AlN层厚度为4.0nm、 Si₃N₄层厚度 关键词： 3N₄纳米多层膜')" href="#">AlN/Si₃N₄纳米多层膜 外延生长 应力场 超硬效应     

Synthesis and thermal stability of Zn3N2 powder

This paper reports that Zn₃N₂ powder of high quality has been synthesized by a nitridation reaction of Zn powder with NH₃ gas (flow rate 500 ml/min) at the nitridation temperature of 600 °C for 120 min. X-ray diffraction indicates that Zn₃N₂ is cubic in structure with the lattice constant being a=9.788 Å. X-ray photoelectron spectroscopy shows the differences of chemical bonding states between Zn₃N₂ and ZnO, and confirms the formation of N-Zn bonds. Thermal gravimetric analysis and differential thermal analysis are employed to investigate the thermal decomposition behavior of Zn₃N₂ powder. It is found that Zn₃N₂ is unstable when exposed to open air above 500 °C.     

Structure and luminescence of Ca2Si5N8：Eu^2＋ phosphor for warm white light-emitting diodes

We have synthesized Ca 2 Si 5 N 8:Eu 2+ phosphor through a solid-state reaction and investigated its structural and luminescent properties.Our Rietveld refinement of the crystal structure of Ca 1.9 Eu 0.1 Si 5 N 8 reveals that Eu atoms substituting for Ca atoms occupy two crystallographic positions.Between 10 K and 300 K,Ca 2 Si 5 N 8:Eu 2+ phosphor shows a broad red emission band centred at ～1.97 eV-2.01 eV.The gravity centre of the excitation band is located at 3.0 eV-3.31 eV.The centroid shift of the 5d levels of Eu 2+ is determined to be ～1.17 eV,and the red-shift of the lowest absorption band to be ～ 0.54 eV due to the crystal field splitting.We have analysed the temperature dependence of PL by using a configuration coordinate model.The Huang-Rhys parameter S=6.0,the phonon energy ν=52 meV,and the Stokes shift S=0.57 eV are obtained.The emission intensity maximum occurring at ～200 K can be explained by a trapping effect.Both photoluminescence (PL) emission intensity and decay time decrease with temperature increasing beyond 200 K due to the non-radiative process.     

Structure and electronic structure of S-doped graphitic C3N4 investigated by density functional theory

The structures of the heptazine-based graphitic C3N4 and the S-doped graphitic C3N4 are investigated by using the density functional theory with a semi-empirical dispersion correction for the weak long-range interaction between layers.The corrugated structure is found to be energetically favorable for both the pure and the S-doped graphitic C3N4.The S doptant is prone to substitute the N atom bonded with only two nearest C atoms.The band structure calculation reveals that this kind of S doping causes a favorable red shift of the light absorption threshold and can improve the electroconductibility and the photocatalytic activity of the graphitic C3N4.