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Theory of circular dichroism in angle- and spin-resolved photoemission from the surface state on Bi(111) Bi(111) 表面态角度和自旋分辨光发射中的圆二色性理论
IF 1.8 4区 物理与天体物理 Q2 SPECTROSCOPY Pub Date : 2024-11-22 DOI: 10.1016/j.elspec.2024.147501
E.E. Krasovskii
Circular dichroism (CD) of photoemission from a surface state on Bi(111) is considered within an ab initio one-step theory of photoemission. The symmetry of the azimuthal distribution of CD for different spin directions is discussed in terms of the spin structure of the initial states. Both normal and off-normal light incidence are considered. Strong photon energy dependence of photoemission in the ultraviolet range is observed. The principal difference between the initial state spin polarization and the spin photocurrent is emphasized and problems with revealing the orbital angular moment with photoemission are pointed to.
根据光致发光的ab initio一步理论,研究了Bi(111)表面态光致发光的圆二色性(CD)。根据初始态的自旋结构,讨论了不同自旋方向 CD 方位角分布的对称性。研究同时考虑了正常光入射和非正常光入射。在紫外线范围内观察到了光发射的强烈光子能量依赖性。强调了初始态自旋极化与自旋光电流之间的主要区别,并指出了用光辐射揭示轨道角矩的问题。
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引用次数: 0
Elucidating the structure of amorphous-carbon films containing carbide and non-carbide-forming metals 阐明含有碳化物和非碳化物金属的非晶碳薄膜的结构
IF 1.8 4区 物理与天体物理 Q2 SPECTROSCOPY Pub Date : 2024-11-14 DOI: 10.1016/j.elspec.2024.147500
J.L. Endrino
This work makes a first comparison of the structural features of the amorphous carbon matrix in a-C:Mo and a-C:Au films deposited using the pulsed filter cathodic arc technique. The present study combines synchrotron X-ray absorption (XAS) and emission (XES) in conjunction with transmission electron microscopy observations and selective area diffraction (SADP). While diffraction techniques can be used to indicate the formation of crystalline particles for the metal phase, and transmission electron microscope (TEM) images can be used to indicate the clustering and formation of metallic nanoparticles, the collection of X-ray absorption (XAS) and X-ray emission (XES) spectra is a valuable approach to elucidate the electronic structure of the surrounding amorphous carbon phase and interpret their physical properties.
本研究首次比较了使用脉冲滤波阴极电弧技术沉积的 a-C:Mo 和 a-C:Au 薄膜中无定形碳基质的结构特征。本研究将同步辐射 X 射线吸收(XAS)和发射(XES)与透射电子显微镜观察和选择性区域衍射(SADP)相结合。虽然衍射技术可用于显示金属相结晶颗粒的形成,透射电子显微镜(TEM)图像可用于显示金属纳米颗粒的聚集和形成,但收集 X 射线吸收(XAS)和 X 射线发射(XES)光谱是阐明周围无定形碳相电子结构和解释其物理性质的重要方法。
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引用次数: 0
Atomic data, and ionization cross-sections by electron impact of tungsten ions, W LXV 钨离子的原子数据和电子撞击电离截面,W LXV
IF 1.8 4区 物理与天体物理 Q2 SPECTROSCOPY Pub Date : 2024-11-14 DOI: 10.1016/j.elspec.2024.147499
A.A. El-Maaref , A.E. Elmeshneb , W. Osman
In the current study, we present a comprehensive investigation of Ne-like tungsten, W LXV. Spectroscopic properties, energies, and transition rates of the configuration list containing 2 s22p6, 2 s22p53l, 2 s22p43l2, 2s2p63l, and 2s2p53l3l´, l = s, p, and d, and = p and d, have been computed using the multi-configuration Dirac-Hartree-Fock method (MCDHF) and FAC code. Single and double electron excitations are performed to calculate the atomic data precisely. Also, the correlations from the upper atomic states with the principal quantum number, n=4,5, and 6, are involved in the present calculations. All contributions from the orbitals s,p,d,f, and g have also been correlated to configuration interaction (CI) calculations. In addition to CI and upper-level correlations, the quantum-electrodynamics effects have been considered as well. Moreover, the FAC code has been utilized to evaluate the ionization cross-section by electron impact of the present ion. The electron impact (EI) cross-sections of the ionizing states 2 s22p6 (1S0) and 2 s22p53 s (1P1, 3P0,1,2) to 2 s22p5 (2P3/2) have been computed, as well as the total cross-sections of previously mentioned states in W LXV for a wide range of collision energies (up to 150 keV). Furthermore, the effect of increasing the principal quantum number (n) and the inclusion of a complete set of configurations on the cross-section values is examined.
在本研究中,我们对类氖钨 W LXV 进行了全面研究。我们使用多构型狄拉克-哈特里-福克方法(MCDHF)和 FAC 代码计算了包含 2 s22p6、2 s22p53l、2 s22p43l2、2s2p63l 和 2s2p53l3l´(l = s、p 和 d,l´ = p 和 d)的构型表的光谱特性、能量和转变率。为了精确计算原子数据,还进行了单电子和双电子激发。此外,本计算还涉及主量子数 n=4、5 和 6 的上原子态的相关性。来自 s、p、d、f 和 g 轨道的所有贡献也都与构型相互作用(CI)计算相关联。除了 CI 和高层相关之外,量子电动力学效应也被考虑在内。此外,还利用 FAC 代码评估了本离子的电子撞击电离截面。计算了电离状态 2 s22p6 (1S0) 和 2 s22p53 s (1P1, 3P0,1,2) 到 2 s22p5 (2P3/2) 的电子撞击(EI)截面,以及 W LXV 中前面提到的状态在宽碰撞能量范围(高达 150 keV)内的总截面。此外,还研究了增加主量子数(n)和包含全套构型对截面值的影响。
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引用次数: 0
Encoder–decoder neural networks in interpretation of X-ray spectra 解读 X 射线光谱的编码器-解码器神经网络
IF 1.8 4区 物理与天体物理 Q2 SPECTROSCOPY Pub Date : 2024-11-09 DOI: 10.1016/j.elspec.2024.147498
Jalmari Passilahti, Anton Vladyka, Johannes Niskanen
Encoder–decoder neural networks (EDNN) condense information most relevant to the output of the feedforward network to activation values at a bottleneck layer. We study the use of this architecture in emulation and interpretation of simulated X-ray spectroscopic data with the aim to identify key structural characteristics for the spectra, previously studied using emulator-based component analysis (ECA). We find an EDNN to outperform ECA in covered target variable variance, but also discover complications in interpreting the latent variables in physical terms. As a compromise of the benefits of these two approaches, we develop a network where the linear projection of ECA is used, thus maintaining the beneficial characteristics of vector expansion from the latent variables for their interpretation. These results underline the necessity of information recovery after its condensation and identification of decisive structural degrees of freedom for the output spectra for a justified interpretation.
编码器-解码器神经网络(EDNN)将与前馈网络输出最相关的信息浓缩为瓶颈层的激活值。我们研究了这种结构在模拟和解释模拟 X 射线光谱数据中的应用,目的是识别光谱的关键结构特征。我们发现,EDNN 在覆盖目标变量方差方面优于 ECA,但也发现了用物理术语解释潜变量的复杂性。作为这两种方法优点的折中,我们开发了一种使用 ECA 线性投影的网络,从而保持了潜变量向量扩展的有利特性,以便对其进行解释。这些结果表明,有必要在信息浓缩后对其进行恢复,并确定输出频谱的决定性结构自由度,以便进行合理的解释。
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引用次数: 0
Comparison of soft X-ray spectro-ptychography and scanning transmission X-ray microscopy 软 X 射线分光透射显微镜与扫描透射 X 射线显微镜的比较
IF 1.8 4区 物理与天体物理 Q2 SPECTROSCOPY Pub Date : 2024-10-01 DOI: 10.1016/j.elspec.2024.147487
Adam P. Hitchcock , Chunyang Zhang , Haytham Eraky , Drew Higgins , Rachid Belkhou , Nicolas Millle , Sufal Swaraj , Stefan Stanescu , Tianxiao Sun , Jian Wang
Over the past decade advances in instrumentation and software have enabled development of spectro-ptychography (SP) as a higher spatial resolution extension of scanning transmission X-ray microscopy (STXM). Direct comparisons are made of same-area chemical state imaging of Cu nanoparticles using STXM and SP in order to compare and contrast the two approaches. We show that SP gives very similar chemical state information as STXM with significantly better spatial resolution and much higher quality images and chemical maps, on account of finer pixels in the reconstructed images. When defocused spot sizes are used (i.e., 1–3 μm, as opposed to full-focus 30–50 nm) SP data acquisition is faster and the radiation dose delivered to the sample is smaller than the corresponding STXM measurement. The limitations of SP are primarily related to the time and complexity of the ptychographic reconstruction. We argue that these documented advantages mean that SP rather than STXM should be used for more complex studies such as tomography and in situ studies, especially when radiation damage is a concern. The main point of this manuscript is to illustrate, with scientifically relevant samples, the significant advantages of SP relative to conventional STXM, with the goal of encouraging greater use of SP.
在过去的十年中,仪器和软件的进步使得光谱透射显微镜(SP)得以发展,成为扫描透射 X 射线显微镜(STXM)的更高空间分辨率的延伸。我们使用 STXM 和 SP 对铜纳米粒子的同区域化学状态成像进行了直接比较,以便对这两种方法进行比较和对比。结果表明,SP 提供的化学状态信息与 STXM 非常相似,但由于重建图像的像素更细,空间分辨率明显更高,图像和化学图的质量也更高。当使用散焦光斑尺寸时(即 1-3 μm,而不是全焦的 30-50 nm),SP 数据采集速度更快,而且投射到样品上的辐射剂量小于相应的 STXM 测量。SP 的局限性主要涉及到层析重建的时间和复杂性。我们认为,这些有据可查的优势意味着,在断层扫描和原位研究等更复杂的研究中,尤其是在担心辐射损伤的情况下,应使用 SP 而不是 STXM。本手稿的主要目的是通过与科学相关的样本来说明 SP 相对于传统 STXM 的显著优势,从而鼓励更多地使用 SP。
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引用次数: 0
Polarization measurement of vacuum ultraviolet light using visible fluorescence from neon atoms 利用氖原子的可见荧光对真空紫外线进行偏振测量
IF 1.8 4区 物理与天体物理 Q2 SPECTROSCOPY Pub Date : 2024-10-01 DOI: 10.1016/j.elspec.2024.147488
Tatsuo Kaneyasu , Harunobu Takeda , Kouichi Hosaka , Jun-ichi Adachi
The polarization state of the vacuum ultraviolet light has been studied with a fluorescence polarimeter based on the conversion of short wavelength light into visible fluorescence via atomic resonance. In addition to the previously established method using helium atoms, the results show that polarization state of vacuum ultraviolet light can be evaluated by observing the visible fluorescence emitted from neon atoms. This study demonstrates that a fluorescence polarimeter can be used in conjunction with a variety of atoms and molecules and thus extends the range of wavelengths to which this method can be applied.
通过原子共振将短波长光转换为可见荧光,利用荧光偏振计研究了真空紫外光的偏振状态。除了以前使用氦原子的成熟方法外,研究结果表明,通过观察氖原子发出的可见荧光也可以评估真空紫外光的偏振状态。这项研究表明,荧光偏振计可以与各种原子和分子结合使用,从而扩大了这种方法的应用波长范围。
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引用次数: 0
A reassessment of 5f occupation in plutonium 对钚中 5f 占位的重新评估
IF 1.8 4区 物理与天体物理 Q2 SPECTROSCOPY Pub Date : 2024-09-12 DOI: 10.1016/j.elspec.2024.147478
JG Tobin

A detailed spectroscopic simulation of the original Pu N4,5 and O4,5 X-Ray Absorption Spectroscopy (XAS) has been performed. Additionally, a fundamental flaw in the Electron Energy Loss Spectroscopy (EELS) measurement has been corrected. Thus, the determination of the 5f occupation (n) in elemental Pu has been re-evaluated with the result that n = 5.0 ± 0.1 for αPu and n = 4.9 ± 0.2 for δPu. These values are significantly lower than the value of ∼5½ that was propagated earlier.

对原始钚 N4,5 和 O4,5 X 射线吸收光谱(XAS)进行了详细的光谱模拟。此外,还纠正了电子能量损失光谱(EELS)测量中的一个基本缺陷。因此,对元素钚中 5f 占位 (n) 的测定进行了重新评估,结果是 αPu 的 n = 5.0 ± 0.1,δPu 的 n = 4.9 ± 0.2。这些数值明显低于先前传播的 ∼5½ 值。
{"title":"A reassessment of 5f occupation in plutonium","authors":"JG Tobin","doi":"10.1016/j.elspec.2024.147478","DOIUrl":"10.1016/j.elspec.2024.147478","url":null,"abstract":"<div><p>A detailed spectroscopic simulation of the original Pu N<sub>4,5</sub> and O<sub>4,5</sub> X-Ray Absorption Spectroscopy (XAS) has been performed. Additionally, a fundamental flaw in the Electron Energy Loss Spectroscopy (EELS) measurement has been corrected. Thus, the determination of the 5f occupation (n) in elemental Pu has been re-evaluated with the result that n = 5.0 ± 0.1 for αPu and n = 4.9 ± 0.2 for δPu. These values are significantly lower than the value of ∼5½ that was propagated earlier.</p></div>","PeriodicalId":15726,"journal":{"name":"Journal of Electron Spectroscopy and Related Phenomena","volume":"276 ","pages":"Article 147478"},"PeriodicalIF":1.8,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142240679","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Intensity-energy response function of Al/Cr-Kα x-ray photoemission instruments: An inter-laboratory study Al/Cr-Kα X 射线光发射仪器的强度-能量响应函数:实验室间研究
IF 1.8 4区 物理与天体物理 Q2 SPECTROSCOPY Pub Date : 2024-09-10 DOI: 10.1016/j.elspec.2024.147486
David Alamarguy , Damien Aureau , Thierry Conard , Nicolas Gauthier , Frédéric Georgi , Stéphane Guilet , Samar Hajjar-Garreau , Olivier Heintz , Guillaume Monier , Christophe Méthivier , Hervé Montigaud , Samantha Soulé , Olivier Renault , Rémi Lazzari

The question of the intensity-energy response of photoemission spectrometers has been approached through a round-robin involving 13 instruments working with low (Al/Mg-Kα) and high (Cr-Kα) energy photon sources. An algorithm based on the analysis of inelastic background previously proposed [S. Guilet et al., J. Electron Spectrosc. Relat. Phenom. 285 (2022) 147225)] was intensively tested against calibrated Al/Mg-Kα instruments and calculated relative sensitivity factors (RSFs) over the 15 core level peaks of coinage metals (Ag, Au, Cu). In both cases, the linear correlation within ±10 %, over two orders of magnitude in intensity and for kinetic energies ranging from 400 to 1400eV, showed the consistency of the approach. All the contributions to RSFs (e.g. non-dipolar terms in the photo-ionization cross section, elastic scattering effects, surface excitations, beam polarization by the monochromator) were critically reviewed and taken into account using the state-of-the-art modellings and databases. Strong variations were evidenced among instruments, regarding not only the response functions, but also the theoretical RSFs due to different measurement geometries. For the Cr-Kα hard x-ray instruments, the same analysis was performed with a set of different materials (Al, Si, Ge, Fe, Co, Ni, Cu, Zn, Nb, Mo, Ag, W, Au). A ±10 % satisfactory agreement against theoretical RSFs over 69 core levels spanning a large kinetic energy range (300–4000 eV) could be achieved with a common response function. Despite limitations that are reviewed, this work opens interesting perspectives for a systematic calibration of photoemission instruments.

光发射光谱仪的强度-能量响应问题是通过使用低能量(Al/Mg-Kα)和高能量(Cr-Kα)光子源的 13 台仪器进行循环来解决的。根据之前提出的非弹性背景分析算法[S. Guilet 等人,J. Electron Spectrosc.在这两种情况下,对于两个数量级的强度和 400 至 1400eV 的动能,线性相关都在±10%以内,这表明了该方法的一致性。对 RSFs 的所有贡献(例如光电离截面中的非双极性项、弹性散射效应、表面激发、单色器的光束偏振)都进行了严格审查,并利用最先进的建模和数据库将其考虑在内。由于测量几何结构不同,仪器之间不仅在响应函数方面,而且在理论 RSF 方面都存在很大差异。对于 Cr-Kα 硬 X 射线仪器,使用一组不同的材料(Al、Si、Ge、Fe、Co、Ni、Cu、Zn、Nb、Mo、Ag、W、Au)进行了相同的分析。通过使用一个通用响应函数,69 个核心水平(动能范围为 300-4000 eV)与理论 RSF 达到了 ±10 % 的满意一致。尽管还存在一些局限性,但这项工作为系统校准光发射仪器开辟了有趣的前景。
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引用次数: 0
A semiempirical model for low energy electron–atom transport cross sections: The case of noble gases 低能电子原子传输截面的半经验模型:惰性气体案例
IF 1.8 4区 物理与天体物理 Q2 SPECTROSCOPY Pub Date : 2024-09-01 DOI: 10.1016/j.elspec.2024.147476
Felipe Arretche , Eliton P. Seidel , Wagner Tenfen

A semiempirical approach to describe low energy electron–atom transport cross sections of easy implementation and reproduction is presented. The heart of the model is an energy independent two-parameter potential that was adjusted to reproduce the accurate total cross sections for He, Ne, Ar and Kr, measured with a threshold photoelectron source technique from meV up to 20 eV. Once the potential was conceived, the model was validated by comparing the values obtained for the calculated scattering lengths and phase shifts with the respective quantities previously reported in the literature. We close the article by presenting the momentum transfer and viscosity cross sections. Good agreement is found when compared to the similar data obtained from swarm experiments, from phase shifts according to differential cross section measurements and to the cross sections reported by sophisticated ab initio relativistic many-body calculations. Tables for the phase shifts and cross sections are provided for direct use and applications.

本文提出了一种易于实施和再现的半经验方法来描述低能电子-原子传输截面。该模型的核心是一个与能量无关的双参数电势,通过调整该电势,可以再现利用阈值光电子源技术测量的 He、Ne、Ar 和 Kr 从 meV 到 20 eV 的精确总截面。一旦构思出电势,就可以将计算出的散射长度和相移值与以前文献中报道的相应数量进行比较,从而验证模型。最后,我们介绍了动量传递和粘性截面。通过与蜂群实验获得的类似数据、根据差分截面测量获得的相移以及通过复杂的相对论多体计算获得的截面进行比较,我们发现两者之间存在良好的一致性。为直接使用和应用提供了相移和截面表。
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引用次数: 0
Synchrotron scanning transmission x-ray spectro-microscopy (STXM) characterisation of β-SiC nanowhisker AZ91 magnesium alloy nanocomposites β-SiC 纳米晶须 AZ91 镁合金纳米复合材料的同步扫描透射 X 射线光谱显微镜 (STXM) 表征
IF 1.8 4区 物理与天体物理 Q2 SPECTROSCOPY Pub Date : 2024-08-30 DOI: 10.1016/j.elspec.2024.147477
Zhuocheng Xu , Xinyi Hao , Yuting Dai , Christian Kübel , Milo S.P. Shaffer , Benjamin Watts , Qianqian Li

β-SiC nanoparticles are one of the most common reinforcements in Mg-Al alloy matrix nanocomposites (MgMNCs). The interfacial interactions between β-SiC and the alloy matrix are complex due to the occurrence of new phases and the fine scale of the 3D architecture. This study aims to explore the feasibility of using synchrotron Scanning Transmission X-ray spectro-Microscopy (STXM) to investigate such interfacial interactions and acquire reference X-ray Absorption Spectroscopy (XAS) data for some common interphase crystals present within the composites, which are not readily available. Throughout this study, a reliable procedure for collecting STXM data on samples derived from MgMNCs was developed, and reference XAS spectra for α-Mg, β-Mg17Al12, T2-Al2MgC2, Mg2Si and MgO present in MgMNCs were collected. The accessibility of STXM and spatially resolved XAS spectrum is not only useful for nanocomposite alloy research but applicable widely across the magnesium alloy research community when identifying and quantifying the phases with complex crystal structures and oxide states.

β-SiC纳米颗粒是镁铝合金基纳米复合材料(MgMNCs)中最常见的增强材料之一。由于新相的出现和三维结构的精细尺度,β-SiC 与合金基体之间的界面相互作用非常复杂。本研究旨在探索使用同步辐射扫描透射 X 射线光谱仪(STXM)研究这种界面相互作用的可行性,并为复合材料中存在的一些常见相间晶体获取参考 X 射线吸收光谱(XAS)数据,因为这些数据并不容易获得。在整个研究过程中,开发了一种可靠的程序,用于收集 MgMNCs 样品的 STXM 数据,并收集了 MgMNCs 中存在的 α-Mg、β-Mg17Al12、T2-Al2MgC2、Mg2Si 和 MgO 的参考 XAS 光谱。STXM 和空间分辨 XAS 光谱的可用性不仅对纳米复合合金研究有用,而且在鉴定和量化具有复杂晶体结构和氧化态的相时,广泛适用于整个镁合金研究领域。
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引用次数: 0
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Journal of Electron Spectroscopy and Related Phenomena
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