Physica E-low-dimensional Systems & Nanostructures最新文献_第6页

Tailoring biocompatibility and cytotoxicity of PLAL-derived gold and copper nanoparticles plal衍生的金和铜纳米颗粒的生物相容性和细胞毒性

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2025-10-28 DOI: 10.1016/j.physe.2025.116401

Hamaneh Zarenezhad , Cennet Gunduz , Arda Icen , Ugur Unal , Emel Sokullu , Hadi Jahangiri

The integration of nanotechnology into biomedical applications offers significant promise; however, its advancement is often constrained by an incomplete understanding of how nanoparticles (NPs) interact with biological environments. In this study, gold (Au) and copper (Cu) nanoparticles were synthesized via a clean, scalable, and surfactant-free technique—Pulsed Laser Ablation in Liquid (PLAL)—using distilled water as the ablation medium. This approach eliminates the need for chemical precursors or stabilizers, ensuring high-purity colloidal suspensions. The Au nanoparticles exhibited a uniform spherical morphology, a narrow size distribution (10–50 nm), and excellent colloidal stability, consistent with strong surface plasmon resonance (SPR) and metallic phase purity. In contrast, Cu nanoparticles displayed ultrasmall sizes (1–3 nm) within the quantum dot (QD) regime, along with partial surface oxidation, as confirmed by XPS and O 1s core-level analysis. The presence of both metallic and oxidized species was identified for both Au and Cu systems, with Cu exhibiting a higher degree of surface oxidation, in line with oxygen quantification from XPS data. These findings provide important insights into the structure–property relationships of PLAL-derived nanoparticles and highlight their tunable features, which are critical for designing biocompatible and functionally versatile nanomaterials for drug delivery, photothermal therapy, and other biomedical applications. To evaluate their biomedical potential, in vitro cytotoxicity assays were performed on SH-SY5Y (neuroblastoma) and C2C12 (myoblasts) cell lines. The results demonstrated that Cu-QDs induced a significantly higher cytotoxic response compared to Au-NPs, with pronounced apoptotic features at lower concentrations. These findings are consistent with the known pro-oxidant activity of copper and suggest that Cu-QDs may serve as effective candidates for cancer therapy. Conversely, Au-NPs showed minimal cytotoxicity under similar conditions, supporting their continued exploration in drug delivery and imaging applications. The study highlights PLAL as a promising route for producing biocompatible and functionally tunable nanoparticles for biomedical use.

纳米技术与生物医学应用的结合提供了巨大的希望；然而，由于对纳米粒子与生物环境相互作用的不完全理解，其发展往往受到限制。在这项研究中，金（Au）和铜（Cu）纳米颗粒通过一种清洁、可扩展、无表面活性剂的技术——脉冲激光烧蚀液体（PLAL）——以蒸馏水作为烧蚀介质合成。这种方法消除了对化学前体或稳定剂的需求，确保了高纯度的胶体悬浮液。所制备的金纳米颗粒具有均匀的球形形貌、狭窄的粒径分布（10 ~ 50 nm）和优异的胶体稳定性，具有较强的表面等离子体共振（SPR）和金属相纯度。相比之下，铜纳米粒子在量子点（QD）范围内显示出超小尺寸（1-3 nm），并伴有部分表面氧化，这是由XPS和o1s核心级分析证实的。在Au和Cu体系中都发现了金属和氧化物质的存在，其中Cu表现出更高程度的表面氧化，这与XPS数据中的氧定量一致。这些发现为plal衍生纳米颗粒的结构-性能关系提供了重要的见解，并突出了它们的可调特性，这对于设计用于药物输送、光热治疗和其他生物医学应用的生物相容性和功能通用纳米材料至关重要。为了评估其生物医学潜力，我们对SH-SY5Y（神经母细胞瘤）和C2C12（成肌细胞）细胞系进行了体外细胞毒性试验。结果表明，与Au-NPs相比，Cu-QDs诱导的细胞毒性反应明显更高，在较低浓度下具有明显的凋亡特征。这些发现与已知的铜的促氧化活性一致，表明Cu-QDs可能作为癌症治疗的有效候选者。相反，Au-NPs在类似条件下表现出最小的细胞毒性，支持其在药物传递和成像应用方面的持续探索。该研究强调PLAL是生产生物相容性和功能可调纳米颗粒用于生物医学用途的有前途的途径。

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引用次数: 0

Anomalous and ultralow axial thermal conductivity in layered XAgO2 (X = K, Rb, Cs) driven by bonding anisotropy and rattling-like vibrations 层状XAgO2 （X = K, Rb, Cs）在键合各向异性和摇铃样振动驱动下的异常和超低轴向导热系数

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2025-10-27 DOI: 10.1016/j.physe.2025.116400

Xinrui Li , Yinchang Zhao , Pengfei Sui , Jun Ni , Zhenhong Dai

This paper investigates the lattice thermal conductivity

κ_{L}

of three novel materials, KAgO

_{2}

, RbAgO

_{2}

and CsAgO

_{2}

, and systematically analyzes the respective and synergistic effects of the self-consistent phonon (SCP) method, the four-phonon scattering mechanism (4ph), and their coupling on

κ_{L}

. The results show that the

κ_{3, 4 ph}^{SCP}

of CsAgO

_{2}

in the

a

axis direction at 300 K is as low as 0.967 W/mK, significantly lower than that of most traditional thermoelectric materials. The

κ_{3, 4 ph}^{SCP}

along the

c

axis deviates from the Slack empirical model, attributed to the larger radius and stronger ionic nature of Cs atoms, which enhance interlayer polarization and thereby improve phonon propagation in this direction. In addition, all three materials exhibit rattling-like behavior along the

b

and

c

axes, while CsAgO

_{2}

uniquely displays an abnormal mean square displacement (MSD) distribution along the

a

axis, primarily due to its layered crystal structure and distinct local bonding environment.

本文研究了KAgO2、RbAgO2和CsAgO2三种新型材料的晶格导热系数κL，系统分析了自一致声子（SCP）方法、四声子散射机制（4ph）各自的协同作用以及它们对κL的耦合作用。结果表明，在300 K时，CsAgO2在a轴方向的κ3,4 phscp低至0.967 W/mK，显著低于大多数传统热电材料。沿c轴的κ3,4 phscp偏离了Slack经验模型，这是由于Cs原子的半径更大，离子性质更强，从而增强了层间极化，从而改善了声子在该方向的传播。此外，这三种材料在b轴和c轴上都表现出类似摇响的行为，而CsAgO2在a轴上表现出异常的均方位移（MSD）分布，这主要是由于其层状晶体结构和不同的局部键合环境。

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引用次数: 0

Hybridization of cobalt ferrites nanoparticles with multiwall carbon nanotubes and reduced graphene oxide nanosheets: A path to explore new materials for supercapacitors’ electrode 钴铁氧体纳米粒子与多壁碳纳米管和还原氧化石墨烯纳米片的杂交：探索超级电容器电极新材料的途径

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2025-10-25 DOI: 10.1016/j.physe.2025.116394

M. Mumtaz , M. Shahroz , Mubasher , M. Shahid Khan , Mehwish Hassan , Zubair Ahmad , M. Usman , Danish Rashid , Hassan Tariq

Nanohybrids play an important role in a continuum of energy storage devices and among them cobalt ferrite (CoFe₂O₄) nanoparticles with multi-walled carbon nanotubes (MWCNTs) and reduced graphene oxide (rGO) nanosheets nanohybrid stands out as versatile nanomaterials due to their high performance for supercapacitor's electrodes. In this study, pure CoFe₂O₄ nanoparticles and their nanohybrids are successfully synthesized by one-pot hydrothermal method with subsequent ultra-sonication. The structural and morphological characterizations are carried out by X-ray diffraction and scanning electron microscopy. The electrochemical performances are investigated by cyclic voltammetry, galvanostatic charging/discharging, and electrochemical impedance spectroscopy in 1 M NaOH aqueous electrolyte. CoFe₂O₄/MWCNTs/rGO nanohybrids exhibited good electrochemical properties with high specific capacitance (592 F/g). More importantly, the specific capacitance of CoFe₂O₄/MWCNTs/rGO nanohybrid asymmetric supercapacitor device retained 89.7 % of initial capacitance after 100 cycles at scan-rate of 100 mV/s. The results suggest that the synthesized CoFe₂O₄/MWCNTs/rGO nanohybrids are promising candidate for supercapacitors electrodes. Moreover, the use of inexpensive carbon materials (rGO, MWCNTs) with transition metal oxides like CoFe₂O₄ provides a novel cost-effective tri-nanohybrid [CoFe₂O₄/MWCNTs/rGO] for commercial energy storage devices.

纳米杂化材料在一系列能量存储器件中发挥着重要作用，其中钴铁氧体（CoFe2O4）纳米颗粒具有多壁碳纳米管（MWCNTs）和还原氧化石墨烯（rGO）纳米片，纳米杂化材料因其在超级电容器电极上的高性能而成为多用途纳米材料。在本研究中，采用一锅水热法制备了纯CoFe2O4纳米粒子及其纳米杂化体。用x射线衍射和扫描电镜对其进行了结构和形态表征。采用循环伏安法、恒流充放电法和电化学阻抗法在1 M NaOH水溶液中研究了其电化学性能。CoFe2O4/MWCNTs/rGO纳米杂化物具有良好的电化学性能，具有较高的比电容（592 F/g）。更重要的是，CoFe2O4/MWCNTs/rGO纳米杂化非对称超级电容器器件在扫描速率为100 mV/s的条件下，经过100次循环后，其比电容保持在初始电容的89.7%。结果表明，合成的CoFe2O4/MWCNTs/rGO纳米杂化物是超级电容器电极的理想候选材料。此外，将廉价的碳材料（rGO、MWCNTs）与CoFe2O4等过渡金属氧化物结合使用，为商用储能装置提供了一种新型的具有成本效益的三纳米混合材料[CoFe2O4/MWCNTs/rGO]。

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引用次数: 0

Optimizing nonlocality generation in a two-qubit system coupled off-resonantly to a nonlinear coherent cavity under decoherence 退相干下非共振耦合非线性相干腔的双量子位系统非局域性生成优化

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2025-10-24 DOI: 10.1016/j.physe.2025.116396

A.-B.A. Mohamed , E.K. Jaradat , F.M. Aldosari , H.A. Hessian

Steerability has recently been formalized as a quantum-information task involving arbitrary bipartite states, which can reveal a hierarchy of quantum entanglement, steering, and Bell nonlocality. Additionally, nonlinear atom–cavity interactions and atomic mutual interactions are considered a potential tool for creating two-qubit nonlocality, steerability, and entanglement. Therefore, by using the intrinsic decoherence model, this work investigates the time-dependent generation of atomic nonlocality, as measured by the CHSH-Bell inequality function, EPR steering, and negativity, between coupled two-level atoms interacting resonantly and off-resonantly with a lossless Kerr-like medium cavity filled by a superposition of coherent fields. Moreover, the mutual interaction between the two-level atoms is controlled by considering both Anti-Ferromagnetic Ising atom-atom coupling and dipole–dipole coupling. The time-dependent generation of atomic nonlocality can be optimized by increasing the non-classicality of the initial coherent cavity state, the lossless Kerr-like medium cavity, anti-ferromagnetic Ising atom-atom coupling, atom–cavity detuning dipole–dipole coupling, and the intrinsic atom–cavity decoherence. It has been found that the capability of the interaction between two atoms inside a coherent cavity to realize two-qubit atomic nonlocality can be enhanced by increasing the anti-ferromagnetic Ising atom-atom coupling, atom–cavity detuning, dipole–dipole coupling, as well as the non-classicality of the superposition of two coherent states. Conversely, this ability can be weakened by increasing the lossless Kerr-like medium cavity and the intrinsic atom–cavity decoherence. Moreover, it has been shown that the generated atomic nonlocalities confirm the hierarchy principle between Bell-nonlocality, steerability, and entanglement. Additionally, through the dynamics of steerability and entanglement, the phenomena of sudden birth and sudden death occur, and their occurrence depends on increasing the atom–cavity interaction parameters.

导向性最近被形式化为涉及任意二部态的量子信息任务，它可以揭示量子纠缠、导向和贝尔非局部性的层次结构。此外，非线性原子-腔相互作用和原子相互作用被认为是创造双量子位非局部性、可方向性和纠缠的潜在工具。因此，通过使用本征退相干模型，本研究通过CHSH-Bell不等式函数、EPR转向和负性来测量原子非定域性的时间依赖产生，在耦合的两能级原子与一个由相干场叠加填充的无损kerr类介质腔共振和非共振相互作用之间。此外，通过考虑反铁磁Ising原子-原子耦合和偶极子-偶极子耦合来控制两能级原子之间的相互作用。通过增加初始相干腔态的非经典性、无损kerr类介质腔、反铁磁Ising原子-原子耦合、原子-腔失谐偶极子-偶极子耦合以及原子-腔的本征退相干，可以优化原子非局域性随时间的产生。研究发现，通过增加反铁磁的Ising原子-原子耦合、原子-腔失谐、偶极-偶极耦合以及两个相干态叠加的非经典性，可以增强相干腔内两个原子之间相互作用实现双量子位原子非定域性的能力。相反，这种能力可以通过增加无损的类克尔介质腔和固有的原子腔退相干来减弱。此外，所产生的原子非定域性证实了贝尔非定域性、可导向性和纠缠性之间的层次原则。此外，通过可操控性和纠缠动力学，发生了突生和猝死现象，其发生依赖于增加原子-腔相互作用参数。

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引用次数: 0

First-principles study of Janus WSSe monolayer doped/co-doped with transition metals and halogens 过渡金属和卤素掺杂/共掺杂Janus WSSe单层的第一性原理研究

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2025-10-24 DOI: 10.1016/j.physe.2025.116397

Nguyen Thi Han , Pham The Tan , J. Guerrero-Sanchez , D.M. Hoat

In this work, doping/codoping with transition metals (TM = Mn and Fe) and halogens (Ha = Cl and Br) are proposed for the band structure and magnetism engineering in Janus WSSe monolayer. The calculated band structure and magnetic moment confirm the nonmagnetic direct-gap semiconductor nature of WSSe monolayer. The substitution of single Mn, Fe, and Br impurities magnetizes the monolayer with total magnetic moments of 1.00, 2.00, and 0.94

μ_{B}

, respectively. Moreover, the doping also induces feature-rich half-metallicity in WSSe monolayer. In contrast, the monolayer is metallized by Cl doping, while no magnetism is generated. Further, dual doping with TM-Ha pairs and doping with small Cl-TM-Br clusters are also investigated. Unlike the cases of single atom doping, magnetic semiconductor nature is obtained in these cases, where strong spin splitting is generated by multiple mid-gap energy states. It is found that the magnetic and electronic properties are determined primarily by Mn/Fe impurities and W atoms around doping sites, where the contribution from halogen impurities is negligible. The role of charge loser of Mn/Fe atoms and charge gainer of Cl/Br atoms is also confirmed through Bader charge analysis. Moreover, the calculated effective Bader charges of constituent atoms also allow analyzing the interactions between pair-impurities or small clusters with the host monolayer. Our findings may suggest effective methods for the functionalization of Janus WSSe monolayer towards spintronic applications.

本文提出了与过渡金属（TM = Mn和Fe）和卤素（Ha = Cl和Br）共掺杂的方法，用于Janus WSSe单层的能带结构和磁性工程。计算得到的带结构和磁矩证实了WSSe单层的非磁性直接间隙半导体性质。单个Mn、Fe和Br杂质的取代使单层膜磁化，总磁矩分别为1.00、2.00和0.94 μB。此外，掺杂还能在WSSe单层中诱导出特征丰富的半金属丰度。相比之下，单层被Cl掺杂金属化，而不产生磁性。此外，还研究了TM-Ha对的双掺杂和Cl-TM-Br小簇的掺杂。与单原子掺杂不同的是，在这些情况下获得磁性半导体性质，其中由多个中隙能态产生强自旋分裂。发现磁性和电子性质主要由掺杂点周围的Mn/Fe杂质和W原子决定，其中卤素杂质的贡献可以忽略不计。通过Bader电荷分析也证实了Mn/Fe原子的电荷损失体和Cl/Br原子的电荷获得体的作用。此外，计算出的组成原子的有效贝德电荷也允许分析成对杂质或小团簇与宿主单层之间的相互作用。我们的发现可能为Janus WSSe单层功能化在自旋电子应用方面提供了有效的方法。

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引用次数: 0

Robust structural superlubricity of twisted graphene bilayer and domain walls between commensurate moiré pattern domains from first-principles calculations 基于第一性原理计算的扭曲石墨烯双分子层和相应涡流模式域之间的畴壁的鲁棒结构超润滑性

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2025-10-24 DOI: 10.1016/j.physe.2025.116399

Irina V. Lebedeva , Andrey M. Popov , Yulia G. Polynskaya , Andrey A. Knizhnik , Sergey A. Vyrko , Nikolai A. Poklonski

Twisted graphene layers exhibit extremely low friction for relative sliding. Nevertheless, previous studies suggest that the area contribution to friction for commensurate moiré systems is finite and might restrict macroscopic superlubricity for large layer overlaps. In this paper, we investigate the potential energy surface (PES) for relative displacement of the layers forming moiré patterns (2,1) and (3,1) by accurate density functional theory calculations using the vdW-DF3 functional. The amplitudes of PES corrugations on the order of 0.4 and 0.03

μ eV

per atom of one layer, respectively, are obtained. The account of structural relaxation doubles this value for the (2,1) pattern, while causing only minimal changes for the (3,1) pattern. We show that different from aligned graphene layers, for moiré patterns, PES minima and maxima can switch their positions upon changing the interlayer distance. The PES shape is closely described by the first spatial Fourier harmonics both with and without account of structural relaxation. A barrier for relative rotation of the layers to an incommensurate state that can make superlubricity robust is estimated based on the approximated PES. We also derive a set of measurable physical properties related to interlayer interaction including shear mode frequency, shear modulus and static friction force. Furthermore, we predict that it should be possible to observe domain walls separating commensurate domains, each comprising a large number of moiré pattern unit cells, and provide estimates of their characteristics.

扭曲石墨烯层表现出极低的相对滑动摩擦。然而，先前的研究表明，面积对相应的摩擦系统的贡献是有限的，并且可能限制大层重叠的宏观超润滑。本文利用vdW-DF3泛函，通过密度泛函理论的精确计算，研究了形成（2,1）和（3,1）波纹图的层的相对位移势能面（PES）。得到了每层原子约0.4 μeV和0.03 μeV的PES波纹幅值。对于（2,1）模式，结构松弛的解释使该值加倍，而对于（3,1）模式，仅引起最小的变化。我们发现，与排列的石墨烯层不同，对于波纹模式，PES最小值和最大值可以随着层间距离的改变而改变它们的位置。PES的形状是由第一次空间傅里叶谐波密切描述的，无论有无结构松弛的考虑。基于近似的PES，估计了层相对旋转到不相称状态的屏障，可以使超润滑具有鲁棒性。我们还推导了一组与层间相互作用相关的可测量的物理性质，包括剪切模态频率，剪切模量和静摩擦力。此外，我们预测，应该有可能观察到分离相应区域的区域壁，每个区域由大量的波纹模式单元细胞组成，并提供对其特性的估计。

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引用次数: 0

Detecting topological phase transition in monolayer jacutingaite Pt2HgSe3 via thermal and magnetic properties 利用热磁性能检测单层jacutingaite Pt2HgSe3的拓扑相变

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2025-10-23 DOI: 10.1016/j.physe.2025.116395

Tran Cong Phong , Ta T. Tho , Le T.T. Phuong

We investigate the topological properties of monolayer jacutingaite Pt

_{2}

HgSe

_{3}

by analyzing its thermal and magnetic responses under static and dynamic electric fields. In doing so, we use the Kane–Mele model and the semiclassical Boltzmann approach. Through semiclassical calculations, we demonstrate how topological phase transitions induced by these fields are reflected in the material’s electronic heat capacity and Pauli spin susceptibility. We find that in the semimetallic phase, the low-temperature regime exhibits the highest magnitudes of these properties. In contrast, the responses are weaker and stronger for the band insulator and quantum Hall insulator phases, respectively, than the pristine quantum spin Hall insulator phase. This work offers a pathway for detecting topological features in the thermal and magnetic properties of materials.

通过分析静、动态电场作用下的热响应和磁响应，研究了单层jacutingaite Pt2HgSe3的拓扑性质。在此过程中，我们使用Kane-Mele模型和半经典玻尔兹曼方法。通过半经典计算，我们证明了这些场诱导的拓扑相变如何反映在材料的电子热容量和泡利自旋磁化率上。我们发现，在半金属相中，低温区表现出这些性质的最高幅度。相比之下，带绝缘子和量子霍尔绝缘子相的响应分别比原始量子自旋霍尔绝缘子相弱和强。这项工作为检测材料的热学和磁性的拓扑特征提供了一条途径。

引用次数: 0

Geometry-driven modulation of spin wave spectra in undulated YIG nanostrip 波动YIG纳米带中自旋波谱的几何驱动调制

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2025-10-23 DOI: 10.1016/j.physe.2025.116398

G.P. Fuentes , L.A.P. Gonçalves , E. Padrón-Hernández , M. Cabrera-Baez

We present a quantitative micromagnetic study on spin wave dynamics in sinusoidally undulated YIG nanostrip, demonstrating that surface geometry can induce magnonic branch-enlargement without compositional modulation. Our simulations reveal that for surface modes (

\vec{k} ⊥ {\vec{H}}_{0}

), increasing of ripple depth

δ

from 5 nm to 20 nm results in a band broadening

Δ f

scaling linearly from 0.5 GHz to 2.0 GHz. For Volume modes (

\vec{k} ∥ {\vec{H}}_{0}

) forbidden band gaps appear from wave-vectors

k = m π / λ_{N} \approx 0.1

(rad/nm). We propose an analytical scaling

Δ f \propto δ {sin}^{2} (π k / k_{Bragg})

, validated by the numerical data, establishing a predictive model for ripple-induced spectral modulation. The curvature-driven anisotropy and demagnetizing field variations explain the observed spectral diffusion. Our results provide a robust framework for geometrical control of spin wave propagation, offering a design pathway for planar, lithography-compatible magnonic devices with reconfigurable dispersion characteristics. At this level, annalistic calculations are not efficient.

我们对正弦波YIG纳米带的自旋波动力学进行了定量微磁研究，证明了表面几何形状可以在没有成分调制的情况下诱导磁枝放大。我们的模拟表明，对于表面模式（k→H→0），纹波深度δ从5 nm增加到20 nm导致频带拓宽Δf从0.5 GHz线性缩放到2.0 GHz。对于体积模式（k→∥H→0），禁带出现在波矢量k=mπ/λN≈0.1 （rad/nm）处。我们提出了解析标度Δf∝δsin2(πk/kBragg)，并通过数值数据验证，建立了波纹诱导谱调制的预测模型。曲率驱动的各向异性和退磁场的变化解释了观测到的光谱扩散。我们的研究结果为自旋波传播的几何控制提供了一个强大的框架，为具有可重构色散特性的平面、光刻兼容的磁振子器件提供了一条设计途径。在这个层次上，年历计算效率不高。

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引用次数: 0

First-principles calculations of structural, optoelectronic, and thermal behavior of 2D monolayer zirconium trihalide ZrX3 (X =Cl, Br, I) for photocatalytic application 用于光催化的二维单层三卤化锆ZrX3 （X =Cl, Br， I）结构、光电和热行为的第一性原理计算

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2025-10-23 DOI: 10.1016/j.physe.2025.116392

Muhammad Hasnain Jameel , Samreen Kousar , Aqeela Yaseen , Jia Luo , Hongyan Wang

The structure, electronic, optical, and thermal properties of monolayer zirconium trihalides ZrX₃ (X = Cl, Br, I) have been studied by density functional theory. The calculation of optical constants confirms that ZrCl₃, ZrBr_3, and ZrI₃ have strong optical anisotropy. In the visible range, the light absorption efficiency of ZrCl₃, ZrBr_3, and ZrI₃ is measured in the direction of the electric field. More interestingly, the optical absorption coefficient within ultraviolet and visible infrared regions is

3 \times 10^{5} {c m}^{- 1}

,

1.9 \times 10^{5} {c m}^{- 1}

and

1.8 \times 10^{5} {c m}^{- 1}

for ZrCl₃, ZrBr₃ and ZrI₃ respectively. The absorption edge systematically red shifts from ZrCl₃, ZrBr_3, and ZrI₃, reflecting the reduction in energy bandgap (E_g) from 2.46, 1.90, to 0.42 eV with heavier halogen atoms Cl, Br, and I, respectively. The thermal impact on macroscopic properties of ZrCl₃, ZrBr_3, and ZrI₃ is predicted using the quasi-harmonic Debye model. According to Mesodynamics analysis, monolayer zirconium trihalide ZrX₃ (X = Cl, Br, I) shows mass and bonding heterogeneity, decreases light scattering, and increases thermal conductivity, as indicated by red color high potential regions and blue color low potential and middle color shows variation in density may be due to atomic/mass density defect. Phonon dispersion explored at the mesoscale level shows that at lower frequency, optical modes of ZrCl₃, ZrBr_3, and ZrI₃ couple more strongly with acoustic modes, increasing phonon-phonon scattering and increasing thermal conductivity. The variations of the enthalpy (U-U), entropy (S-S), heat capacity, Debye temperature, and free energy with temperature function are obtained successfully. It is astounding that ZrCl₃ shows prominent thermal stability as compared to ZrBr₃ and ZrI₃ at high temperatures, such as above 150 K.

用密度泛函理论研究了单层三卤化锆ZrX3 （X = Cl, Br， I）的结构、电子、光学和热性能。光学常数的计算证实了ZrCl3、ZrBr3和ZrI3具有很强的光学各向异性。在可见光范围内，沿电场方向测量ZrCl3、ZrBr3和ZrI3的光吸收效率。更有趣的是，ZrCl3、ZrBr3和ZrI3在紫外和可见红外区的光学吸收系数分别为3×105cm−1、1.9×105cm−1和1.8×105cm−1。吸收边从ZrCl3、ZrBr3和ZrI3有系统的红移，反映出Cl、Br和I较重的卤素原子分别使能带隙（Eg）从2.46、1.90和0.42 eV减小。利用准谐波Debye模型预测了热对ZrCl3、ZrBr3和ZrI3宏观性能的影响。细观动力学分析表明，单层三卤化锆ZrX3 （X = Cl, Br， I）表现出质量和键合的非均质性，降低了光散射，增加了导热系数，红色为高电位区，蓝色为低电位区，中间色显示密度的变化可能是由于原子/质量密度缺陷所致。中尺度声子色散研究表明，在较低频率下，ZrCl3、ZrBr3和ZrI3的光学模式与声学模式的耦合更强，增加了声子-声子散射，增加了导热系数。成功地得到了焓（U-U）、熵（S-S）、热容、德拜温度和自由能随温度的变化规律。令人惊讶的是，ZrCl3与ZrBr3和ZrI3相比，在高温下（如150 K以上）表现出了突出的热稳定性。

{"title":"First-principles calculations of structural, optoelectronic, and thermal behavior of 2D monolayer zirconium trihalide ZrX3 (X =Cl, Br, I) for photocatalytic application","authors":"Muhammad Hasnain Jameel , Samreen Kousar , Aqeela Yaseen , Jia Luo , Hongyan Wang","doi":"10.1016/j.physe.2025.116392","DOIUrl":"10.1016/j.physe.2025.116392","url":null,"abstract":"<div><div>The structure, electronic, optical, and thermal properties of monolayer zirconium trihalides ZrX<sub>3</sub> (X = Cl, Br, I) have been studied by density functional theory. The calculation of optical constants confirms that ZrCl<sub>3</sub>, ZrBr<sub>3,</sub> and ZrI<sub>3</sub> have strong optical anisotropy. In the visible range, the light absorption efficiency of ZrCl<sub>3</sub>, ZrBr<sub>3,</sub> and ZrI<sub>3</sub> is measured in the direction of the electric field. More interestingly, the optical absorption coefficient within ultraviolet and visible infrared regions is <span><math><mrow><mn>3</mn><mo>×</mo><msup><mn>10</mn><mn>5</mn></msup><mspace></mspace><msup><mrow><mi>c</mi><mi>m</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span>, <span><math><mrow><mn>1.9</mn><mo>×</mo><msup><mn>10</mn><mn>5</mn></msup><mspace></mspace><msup><mrow><mi>c</mi><mi>m</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span> and <span><math><mrow><mn>1.8</mn><mo>×</mo><msup><mn>10</mn><mn>5</mn></msup><mspace></mspace><msup><mrow><mi>c</mi><mi>m</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span> for ZrCl<sub>3</sub>, ZrBr<sub>3</sub> and ZrI<sub>3</sub> respectively. The absorption edge systematically red shifts from ZrCl<sub>3</sub>, ZrBr<sub>3,</sub> and ZrI<sub>3</sub>, reflecting the reduction in energy bandgap (E<sub>g</sub>) from 2.46, 1.90, to 0.42 eV with heavier halogen atoms Cl, Br, and I, respectively. The thermal impact on macroscopic properties of ZrCl<sub>3</sub>, ZrBr<sub>3,</sub> and ZrI<sub>3</sub> is predicted using the quasi-harmonic Debye model. According to Mesodynamics analysis, monolayer zirconium trihalide ZrX<sub>3</sub> (X = Cl, Br, I) shows mass and bonding heterogeneity, decreases light scattering, and increases thermal conductivity, as indicated by red color high potential regions and blue color low potential and middle color shows variation in density may be due to atomic/mass density defect. Phonon dispersion explored at the mesoscale level shows that at lower frequency, optical modes of ZrCl<sub>3</sub>, ZrBr<sub>3,</sub> and ZrI<sub>3</sub> couple more strongly with acoustic modes, increasing phonon-phonon scattering and increasing thermal conductivity. The variations of the enthalpy (U-U), entropy (S-S), heat capacity, Debye temperature, and free energy with temperature function are obtained successfully. It is astounding that ZrCl<sub>3</sub> shows prominent thermal stability as compared to ZrBr<sub>3</sub> and ZrI<sub>3</sub> at high temperatures, such as above 150 K.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"175 ","pages":"Article 116392"},"PeriodicalIF":2.9,"publicationDate":"2025-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145417027","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Robust global tripartite entanglement in a mixed spin-(1,1/2,1) Heisenberg trimer 混合自旋-(1,1/2,1)Heisenberg三聚体中的鲁棒全局三方纠缠

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures

Pub Date : 2025-10-21 DOI: 10.1016/j.physe.2025.116393

H. Vargová

We rigorously analyse global tripartite entanglement in a mixed-spin (

1

,

1 / 2

,

1

) Heisenberg trimer under varying exchange couplings, magnetic fields, and temperatures. Entanglement is quantified using the geometric mean of all three bipartite negativities, enabling us to map precisely the regions of spontaneous global entanglement and to classify the tripartite states according to the distribution of reduced bipartite correlations. We further investigate the thermal stability of entanglement across the full parameter space, with particular focus on the experimentally realised trimer [Ni(bapa)(H

_{2}

O)]

_{2}

Cu(pba)(ClO

_{4}

)

_{2}

(bapa = bis(3-aminopropyl)amine; pba = 1, 3-propylenebis(oxamato)), where global entanglement is predicted to persist up to

\sim 100

K and magnetic fields approaching 210 T. Notably, we observe a thermally induced activation of robust entanglement in regions with a biseparable ground state, reaching values close to

1 / 2

- a phenomenon not previously reported. Finally, we propose a connection between the theoretically predicted tripartite entanglement and experimentally measurable quantities.

我们严格分析了混合自旋（1,1/2,1）海森堡三聚体在不同交换耦合、磁场和温度下的全局三方纠缠。使用所有三个二部负的几何平均值来量化纠缠，使我们能够精确地映射自发全局纠缠的区域，并根据约化二部相关的分布对三部状态进行分类。我们进一步研究了纠缠在全参数空间中的热稳定性，特别关注了实验实现的三聚体[Ni(bapa)(H2O)]2Cu(pba)(ClO4)2 (bapa =双（3-氨基丙基）胺；pba = 1,3 -丙烯双（oxamato）))，其中全球纠缠预计将持续到~ 100 K，磁场接近210 t。值得注意的是，我们观察到在基态可分的区域中，热诱导的强纠缠激活达到接近1/2的值，这是以前未报道的现象。最后，我们提出了理论预测的三方纠缠与实验可测量量之间的联系。

{"title":"Robust global tripartite entanglement in a mixed spin-(1,1/2,1) Heisenberg trimer","authors":"H. Vargová","doi":"10.1016/j.physe.2025.116393","DOIUrl":"10.1016/j.physe.2025.116393","url":null,"abstract":"<div><div>We rigorously analyse global tripartite entanglement in a mixed-spin (<span><math><mn>1</mn></math></span>,<span><math><mrow><mn>1</mn><mo>/</mo><mn>2</mn></mrow></math></span>,<span><math><mn>1</mn></math></span>) Heisenberg trimer under varying exchange couplings, magnetic fields, and temperatures. Entanglement is quantified using the geometric mean of all three bipartite negativities, enabling us to map precisely the regions of spontaneous global entanglement and to classify the tripartite states according to the distribution of reduced bipartite correlations. We further investigate the thermal stability of entanglement across the full parameter space, with particular focus on the experimentally realised trimer [Ni(bapa)(H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O)]<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>Cu(pba)(ClO<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span>)<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> (bapa = bis(3-aminopropyl)amine; pba = 1, 3-propylenebis(oxamato)), where global entanglement is predicted to persist up to <span><math><mrow><mo>∼</mo><mn>100</mn></mrow></math></span> K and magnetic fields approaching 210 T. Notably, we observe a thermally induced activation of robust entanglement in regions with a biseparable ground state, reaching values close to <span><math><mrow><mn>1</mn><mo>/</mo><mn>2</mn></mrow></math></span> - a phenomenon not previously reported. Finally, we propose a connection between the theoretically predicted tripartite entanglement and experimentally measurable quantities.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"175 ","pages":"Article 116393"},"PeriodicalIF":2.9,"publicationDate":"2025-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145363433","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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