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Global lowest energy structures and electronic properties of InnM (M = Mn, Fe, Co, Ni, n = 6–9) clusters InnM(M = Mn、Fe、Co、Ni,n = 6-9)团簇的全局最低能量结构和电子特性
IF 1.5 4区 物理与天体物理 Q3 OPTICS Pub Date : 2024-09-16 DOI: 10.1140/epjd/s10053-024-00903-w
Na Liu, Xin Liu, Hongshan Chen

The global lowest-energy structures of the transition metal (TM) doped InnM (M = Mn, Fe, Co, Ni, n = 6–9) clusters are studied by using genetic algorithm combined with spin-polarized density functional theories. The low energy structures suggest that the basic building units of InnM in this size range are TM doped triangular prism and octahedron. For the lowest energy isomers, the TM atoms are endohedrally doped in In8Co/Ni and In9Fe and exohedrally doped in other clusters. Charge density analysis shows that Mn atom offers electron to the Inn frames but Co and Ni accept electrons. The spin multiplicities of the lowest energy structures are the same with those of the TM atoms for the exohedrally doped InnM clusters for n = 6, 8, and the values are smaller by one for the endohedrally doped clusters. The molecular orbitals and density of states reveal that the 4s2 electrons of the TM atoms and the 5s25p valence electrons of the In atoms form superatomic orbitals consistent with the jellium model, but the 3d orbitals of the TM interact with the superatomic orbitals in different manners and are generally singly occupied.

Graphical Abstract

利用遗传算法结合自旋极化密度泛函理论,研究了掺杂过渡金属(TM)的 InnM(M = Mn、Fe、Co、Ni,n = 6-9)团簇的全局最低能结构。低能结构表明,InnM 在此尺寸范围内的基本构建单位是掺杂 TM 的三角棱柱和八面体。对于能量最低的异构体,TM 原子在 In8Co/Ni 和 In9Fe 中为内掺杂,而在其他簇中为外掺杂。电荷密度分析表明,锰原子向 Inn 框架提供电子,而 Co 和 Ni 则接受电子。在 n = 6、8 时,外掺杂 InnM 簇最低能量结构的自旋倍率与 TM 原子的自旋倍率相同,而内掺杂簇的自旋倍率值则小一个。分子轨道和状态密度显示,TM 原子的 4s2 电子和 In 原子的 5s25p 价电子形成的超原子轨道与啫喱模型一致,但 TM 的 3d 轨道与超原子轨道的相互作用方式不同,通常是单占据。
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引用次数: 0
High-precision,reference-free measurements of (2p rightarrow 1s) transitions in boron-like sulfur and argon 类硼硫和氩中 $$2p rightarrow 1s$$ 转换的高精度、无参照测量
IF 1.5 4区 物理与天体物理 Q3 OPTICS Pub Date : 2024-09-13 DOI: 10.1140/epjd/s10053-024-00910-x
Louis Duval, Emily Lamour, Stéphane Macé, Jorge Machado, Marleen Maxton, Nancy Paul, Christophe Prigent, Martino Trassinelli, Paul Indelicato

We have measured several (2p rightarrow 1s) transition energies in core-excited boron-like ions of sulfur and argon. The measurements are reference-free, with an accuracy of a few parts per million. The x-rays were produced by the plasma of an electron cyclotron resonance ion source and measured with a double-crystal x-ray spectrometer. The precision obtained for the measured (1s 2s^2 2p^2~J - 1s^2 2s^2 2p~J') lines is ({approx 3.8},{hbox {ppm}}) for sulfur and ({approx 2.5},{hbox {ppm}}) for argon. The line energies are compared to relativistic atomic structure calculations performed with the mdfgme multi-configuration Dirac–Fock code. This comparison is used for line identification and tests the theoretical methods, which are in agreement with the experimental data up to (49,hbox {meV}). The theoretical calculations have been extended to B, (hbox {C}^+), (hbox {Si}^{9+}), (hbox {Cr}^{19+}) and (hbox {Fe}^{21+}), which were the only B-like ions where such transitions were measured up to now.

摘要 我们测量了硫和氩的核激发硼离子中的几种(2p/rightarrow 1s/)转变能。测量不需要参照物,精确度为百万分之几。X 射线由电子回旋共振离子源的等离子体产生,用双晶 X 射线光谱仪测量。测量到的硫(1s 2s^2 2p^2~J - 1s^2 2s^2 2p~J')线的精度为({大约3.8},{hbox {ppm}}),氩的({大约2.5},{hbox {ppm}})精度为({大约2.5},{hbox {ppm}})。这些谱线能量与使用 mdfgme 多配置 Dirac-Fock 代码进行的相对论原子结构计算结果进行了比较。这种比较被用于谱线识别和检验理论方法,理论方法与高达 (49hbox{meV}/)的实验数据是一致的。理论计算已经扩展到 B、(hbox {C}^+) 、(hbox {Si}^{9+}) 、(hbox {Cr}^{19+}) 和(hbox {Fe}^{21+}),这些是迄今为止唯一测量到这种转变的类 B 离子。
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引用次数: 0
Above-threshold ionization by polarization-crafted pulses 利用偏振创建脉冲实现阈值以上电离
IF 1.5 4区 物理与天体物理 Q3 OPTICS Pub Date : 2024-09-04 DOI: 10.1140/epjd/s10053-024-00907-6
Camilo Granados, Enrique G. Neyra, Lorena Rebón, Marcelo F. Ciappina

Coherent light has revolutionized scientific research, spanning biology, chemistry and physics. To delve into ultrafast phenomena, the development of high-energy, highly tunable light sources is instrumental. Here, the photoelectric effect is a pivotal tool for dissecting electron correlations and system structures. Particularly, above-threshold ionization (ATI), characterized by the simultaneous absorption of several photons leading to a final electron energy well above the ionization threshold, has been widely explored, both theoretically and experimentally. ATI decouples laser field effects from the structural information carried by photoelectrons, particularly when utilizing ultrashort pulses. In this contribution, we study ATI driven by polarization-crafted (PC) pulses, which offer precise scanning over the electron momentum, through an accurate change of the polarization state. PC pulses enable the manipulation of photoelectron momentum distributions, opening up new avenues for understanding and harnessing coherent light. Our work explores how structured light could allow for a proper understanding of emitted photoelectrons momentum distributions in order to distinguish between light structure effects and target structure effects.

摘要相干光为生物学、化学和物理学领域的科学研究带来了革命性的变化。要深入研究超快现象,就必须开发高能量、高可调谐光源。其中,光电效应是剖析电子关联和系统结构的关键工具。尤其是阈上电离(ATI),其特点是同时吸收多个光子,导致最终电子能量远高于电离阈值。ATI 将激光场效应与光电子携带的结构信息分离开来,尤其是在利用超短脉冲时。在这篇论文中,我们研究了由偏振创建(PC)脉冲驱动的 ATI,这种脉冲通过精确改变偏振态,对电子动量进行精确扫描。PC 脉冲能够操纵光电子动量分布,为理解和利用相干光开辟了新途径。我们的工作探讨了结构光如何能够正确理解发射的光电子动量分布,以区分光结构效应和目标结构效应。
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引用次数: 0
Majorization-based entanglement criterion for fermion systems using the von Neumann entropy 使用冯-诺依曼熵的费米子系统基于大化的纠缠准则
IF 1.5 4区 物理与天体物理 Q3 OPTICS Pub Date : 2024-09-03 DOI: 10.1140/epjd/s10053-024-00905-8
Y. Akbari-Kourbolagh, E. Rezazadeh-Dizaji

We use the Schur concavity of the von Neumann entropy and introduce a majorization-based entanglement criterion for the states of systems consisting of identical fermions. This criterion is in the form of an inequality between the von Neumann entropies of the total density matrix and the single-particle reduced density matrix which have to be satisfied by the separable states of such systems, and therefore, its violation indicates the entanglement. Our criterion is an improved version of the one introduced by Zander et al. (in Eur. Phys. J. D 66: 14, 2012). To illustrate its utility, we use the criterion to various illustrative instances of the families of mixed states and find that when the single-particle Hilbert spaces are of dimension four, the criterion indicates all the entangled states within the families under consideration.

摘要 我们利用冯-诺依曼熵的舒尔凹性,为由相同费米子组成的系统的状态引入了一个基于大化的纠缠准则。该判据的形式是总密度矩阵的冯-诺依曼熵与单粒子还原密度矩阵的冯-诺依曼熵之间的不等式,此类系统的可分离态必须满足该不等式,因此,违反该不等式表明存在纠缠。我们的标准是赞德等人(Eur. Phys. J. D. 66: 14, 2012)提出的标准的改进版。为了说明它的效用,我们将该准则用于混合态族的各种说明性实例,并发现当单粒子希尔伯特空间的维数为四时,该准则可指示所考虑的族中的所有纠缠态。
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引用次数: 0
Discovering hidden physical mechanisms in Bose–Einstein condensates via deep-learning 通过深度学习发现玻色-爱因斯坦凝聚体中隐藏的物理机制
IF 1.5 4区 物理与天体物理 Q3 OPTICS Pub Date : 2024-09-03 DOI: 10.1140/epjd/s10053-024-00841-7
Xiao-Dong Bai, Hao Xu, Dongxiao Zhang

Discovering hidden physical mechanisms of a system, such as underlying partial differential equations (PDEs), is an intriguing subject that has not yet been fully explored. In particular, how to go beyond the traditional method to obtain the PDEs of complex systems is currently under active debate. In this work, we propose a deep-learning approach to discover the underlying Gross-Pitaevskii equations (GPEs) of one-dimensional Bose–Einstein condensates (BECs). The results show that such method is markedly superior to the traditional method due to advantages of the deep neural network. The former possesses the ability to obtain a parsimonious model with high accuracy and insensitivity to data noise, and can successfully discover the underlying GPEs that BECs should obey directly from the data even in the absence of a knowledge structure. More importantly, we find that such method is able to work well even for data with (15%) noise. Although the cases studied are proof-of-concept, the method provides a promising technique for unveiling hidden novel physical mechanisms in quantum systems from observations.

摘要发现系统隐藏的物理机制,如潜在的偏微分方程(PDEs),是一个有趣的课题,但尚未得到充分探索。特别是,如何超越传统方法获取复杂系统的 PDEs,目前正在积极讨论之中。在这项工作中,我们提出了一种深度学习方法来发现一维玻色-爱因斯坦凝聚体(BECs)的底层格罗斯-皮塔耶夫斯基方程(GPEs)。结果表明,由于深度神经网络的优势,这种方法明显优于传统方法。前者能够获得精度高、对数据噪声不敏感的拟合模型,即使在没有知识结构的情况下,也能成功地从数据中直接发现玻色-爱因斯坦凝聚体应遵守的底层 GPE。更重要的是,我们发现这种方法即使在数据具有(15%)噪声的情况下也能很好地工作。虽然研究的案例只是概念验证,但该方法为从观测中揭示量子系统中隐藏的新物理机制提供了一种很有前途的技术。
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引用次数: 0
Optical simulation of triple-junction tandem solar cell based on SnO2 core nanowire array embedded in CZTSe, Cs2SnI6 and CuAlxIn1−xTe2 layers in bottom, middle and top cells, respectively 基于分别嵌入 CZTSe、Cs2SnI6 和 CuAlxIn1-xTe2 层的 SnO2 核心纳米线阵列的底层、中层和顶层三结串联太阳能电池的光学模拟
IF 1.5 4区 物理与天体物理 Q3 OPTICS Pub Date : 2024-09-02 DOI: 10.1140/epjd/s10053-024-00906-7
Mohamed Iheb Hammami, Rim Haji, Oussama Taleb Jlidi, Adnen Melliti

This study focuses on optical optimizing triple-junction tandem solar cell using a novel combination of absorber materials and SnO2 vertically aligned nanowire array buffer layers to enhance power conversion efficiency. The absorbers in the bottom, middle and top cells are CZTSe, Cs2SnI6 and CuAlxIn1−xTe2, respectively. The bandgaps of CZTSe and Cs2SnI6 are 1.05 and 1.62 eV, respectively. On the other hand, that of CuAlxIn1−xTe2 depends on x and varies from 1.71 to 2.2 eV. The top cell is coated by an anti-reflective layer. Rigorous coupled wave analysis simulations were used to optimize geometrical parameters of the tandem cell. Results show that the efficiency of the optimized tandem cell reaches 42.15% for x = 0.3 in CuAlxIn1−xTe2. This work helps advance the design of high-performance solar cells for sustainable energy applications.

Graphical abstract

本研究的重点是利用吸收材料与二氧化锰垂直排列纳米线阵列缓冲层的新型组合对三重结串联太阳能电池进行光学优化,以提高功率转换效率。底部、中部和顶部电池中的吸收体分别为 CZTSe、Cs2SnI6 和 CuAlxIn1-xTe2。CZTSe 和 Cs2SnI6 的带隙分别为 1.05 和 1.62 eV。另一方面,CuAlxIn1-xTe2 的带隙取决于 x,从 1.71 到 2.2 eV 不等。顶部电池镀有一层抗反射层。严格的耦合波分析模拟用于优化串联电池的几何参数。结果表明,在 CuAlxIn1-xTe2 中 x = 0.3 时,优化后的串联电池效率达到 42.15%。这项工作有助于推动可持续能源应用领域高性能太阳能电池的设计。
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引用次数: 0
Ultra-wide measurement range D-shaped photonic crystal fiber sensor based on surface plasmon resonance 基于表面等离子体共振的超宽测量范围 D 型光子晶体光纤传感器
IF 1.5 4区 物理与天体物理 Q3 OPTICS Pub Date : 2024-08-31 DOI: 10.1140/epjd/s10053-024-00902-x
Shuhuan Zhang, Ying Yang, Jiyu Dong

In this paper, a kind of D-type photonic crystal fiber (PCF) sensor with an ultra-wide detection range based on micro-opening gold film coating is proposed. This sensor allows for the sensing detection of the refractive index (RI) of the analyte ranging from 1.30 to 1.42. However, the sensor coated with a micro-opening gold film only achieves an average wavelength sensitivity of 1489 nm/RIU in the x-polarization direction. To improve the performance of the sensor, an attempt was made to replace the micro-opening gold film with MoO2 nanofilm. After simulation calculation, it was found that the RI detection range of the sensor using MoO2 nanofilm became 1.33–1.39. Excitingly, the average wavelength sensitivity in the x-polarized direction reaches 17, 178 nm/RIU, which is 11.5 times better than the original sensor. This implies that the sensor is more sensitive to changes in the RI and can provide more accurate sensing and detection results. It has been demonstrated that the performance of a D-type PCF sensor can be significantly improved by using MoO2 nanofilm. This improvement helps to expand the application domain of sensors and enhance the accuracy of sensing detection. We believe that this research result has important implications for the development of fiber sensor technologies.

Graphical Abstract

Ultra-wide refractive index detection range fiber optic sensor

本文提出了一种基于微开口金膜涂层、具有超宽检测范围的 D 型光子晶体光纤(PCF)传感器。这种传感器可对 1.30 至 1.42 范围内的分析物折射率(RI)进行传感检测。然而,镀有微开口金膜的传感器在 x 偏振方向上的平均波长灵敏度仅为 1489 nm/RIU。为了提高传感器的性能,我们尝试用二氧化钼纳米薄膜取代微开口金膜。经过模拟计算,发现使用 MoO2 纳米薄膜的传感器的 RI 检测范围为 1.33-1.39。令人兴奋的是,X 偏振方向的平均波长灵敏度达到 17 178 nm/RIU,是原来传感器的 11.5 倍。这意味着传感器对 RI 的变化更加敏感,可以提供更准确的传感和检测结果。实验证明,使用二氧化锰纳米薄膜可以显著提高 D 型 PCF 传感器的性能。这一改进有助于拓展传感器的应用领域,提高传感检测的准确性。我们相信这一研究成果对光纤传感器技术的发展具有重要意义。
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引用次数: 0
Theoretical analysis of H/D isotope effect on the binding of a positron to acetaldehyde molecule 正电子与乙醛分子结合时 H/D 同位素效应的理论分析
IF 1.5 4区 物理与天体物理 Q3 OPTICS Pub Date : 2024-08-28 DOI: 10.1140/epjd/s10053-024-00871-1
Kaito Dohi, Masanori Tachikawa, Yukiumi Kita

We theoretically analyzed positron affinities (PAs) of acetaldehyde (CH3CHO) and its deuterated (CD3CDO) molecules at vibrational excited states with multi-component molecular orbital and vibrational quantum Monte Carlo methods. In the fundamental tone states, the PA value at the C=O stretching vibrational mode of acetaldehyde becomes increased by 9.8 meV (+ 12%) from the vibrational ground state of 84.5 meV, while that at the C-H (aldehyde group) stretching vibrational mode decreased by 2.8 meV ((-)3%). We also confirmed that each vibrational state has a different H/D isotope shift in PA values. Such non-uniformity in quantum vibrational influence on PA values and its H/D isotope shifts dominantly arise from the change in dipole moment by vibrational excitations.

摘要 我们采用多分量分子轨道和振动量子蒙特卡洛方法从理论上分析了乙醛(CH3CHO)及其氚化物(CD3CDO)分子在振动激发态的正电子亲和力(PA)。在基调态,乙醛的 C=O 伸展振动模式的 PA 值比振动基态的 84.5 meV 上升了 9.8 meV(+ 12%),而 C-H(醛基)伸展振动模式的 PA 值下降了 2.8 meV(-/3%)。我们还证实,每个振动态的 PA 值都有不同的 H/D 同位素偏移。量子振动对 PA 值及其 H/D 同位素位移影响的这种不均匀性主要源于振动激发的偶极矩变化。
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引用次数: 0
Tunable photonic differentiator via Bloch surface waves 通过布洛赫表面波实现可调谐光子微分器
IF 1.5 4区 物理与天体物理 Q3 OPTICS Pub Date : 2024-08-22 DOI: 10.1140/epjd/s10053-024-00867-x
Jian Shi, Jun Li, Cuicui Li, Yuqiu Zhang, Jiangnan Lv, Yan Zhan, Xianping Wang, Yibin Huang, Jian Wu

Optical differentiation is an exceptional real-time edge detection technology that enables extracting the image features, yet current optical differentiators are still lacking a resolution tunability. Based on the Bloch surface waves excited in a prism/one-dimensional photonic crystal structure, a wavelength-tuned optical differentiator with a high sensitivity ((partial {r}_{s}/partial lambda =3.5times {10}^{3})) is proposed since any minute variation of the wavelength will easily give rise to a dramatic change in the Goos–Hänchen shifts of two reflected orthogonal components. Via the polarization transformation and extinction, the reflected output field can be approximately expressed as a first-order differential of the input field, and thus, it can operate the edge detection along one orientation. Our scheme can extend to two-dimensional edge detection by rotating the object and may find potential applications in cell and molecular imaging.

Graphical abstract

光学分辨是一种特殊的实时边缘检测技术,能够提取图像特征,但目前的光学分辨器仍然缺乏分辨率可调性。基于在棱镜/一维光子晶体结构中激发的布洛赫表面波,我们提出了一种具有高灵敏度((partial {r}_{s}/partial lambda =3.5times {10}^{3}/))的波长调谐光学分辨器,因为波长的任何微小变化都很容易引起两个反射正交分量的戈斯-海恩琴偏移的巨大变化。通过偏振变换和消光,反射输出场可以近似表示为输入场的一阶差分,因此可以沿一个方向进行边缘检测。我们的方案可以通过旋转物体扩展到二维边缘检测,并有可能应用于细胞和分子成像。
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引用次数: 0
The influence of experimental conditions on absolute beam density measurements for NH(_3) and H 实验条件对 NH $_$3$ 和 H 绝对束密度测定的影响
IF 1.5 4区 物理与天体物理 Q3 OPTICS Pub Date : 2024-08-20 DOI: 10.1140/epjd/s10053-024-00899-3
Rahul Pandey, Lok Yiu Wu, Lucy Morris, Paul Regan, Brianna R. Heazlewood

In order to establish important reaction properties, such as rate coefficients, it is often necessary to know the number of reactants that are present in an interaction region. The absolute number densities of pulsed supersonic molecular (NH(_3)) and atomic (H) beams are reported using a laser-based detection method, under a range of experimental conditions including photolysis, Zeeman deceleration, and magnetic focusing. Time-averaged densities of (3.6 ± 2.7) (times ) 10(^4) cm(^{-3}) are reported for successfully Zeeman-decelerated and magnetically focused H atoms, generated by the photodissociation of precursor NH(_3) molecules. Without the magnetic guide components in the beamline, the density of the target radicals of interest is somewhat lower, at (2.5 ± 1.8) (times ) 10(^4) cm(^{-3}). The average density of the undecelerated H atom beam is approximately an order of magnitude higher (2.9 ± 1.9) (times ) 10(^5) cm(^{-3}), with the average density of the molecular ammonia beam over two orders of magnitude higher again (5.1 ± 2.9) (times ) 10(^7) cm(^{-3}). The average number densities measured for the two different species of interest in this work span more than three orders of magnitude. These findings highlight the need for accurate and precise experimental measurements of number densities—for each species of interest, under the appropriate experimental conditions—before doing absolute rate coefficient calculations.

摘要为了确定重要的反应特性,如速率系数,通常需要知道存在于相互作用区域的反应物的数量。在一系列实验条件(包括光解、泽曼减速和磁聚焦)下,采用基于激光的探测方法,报告了脉冲超音速分子(NH)和原子(H)束的绝对数量密度。报告了成功的泽曼减速和磁聚焦H原子的时间平均密度为(3.6 ± 2.7) (times ) 10(^4) cm(^{-3}) ,这些H原子是由前体NH(_3)分子的光解离产生的。如果光束线中没有导磁元件,目标自由基的密度会更低一些,为(2.5 ± 1.8) 10(^4) cm(^{-3})。未减速的 H 原子光束的平均密度大约高出一个数量级(2.9 ± 1.9 ) 10 (^5) cm (^{-3} ),分子氨光束的平均密度又高出两个数量级(5.1 ± 2.9 ) 10 (^7) cm (^{-3} )。在这项工作中,针对两种不同物种测得的平均数量密度跨越了三个数量级。这些发现突出表明,在进行绝对速率系数计算之前,需要在适当的实验条件下对每种相关物质的数量密度进行准确和精确的实验测量。
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引用次数: 0
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The European Physical Journal D
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