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Energy Applications of Metallic and Oxide Superconductors Enabled by Hydrogen Cryomagnetics 氢低温磁学在金属和氧化物超导体中的能量应用
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2026-02-09 DOI: 10.1007/s10948-026-07138-3
Bartek Glowacki

The global transition to a sustainable energy economy faces fundamental constraints in electrical infrastructure, energy storage, and high-power-density machines. Existing power grids are inadequate for integrating intermittent renewable generation, while the decarbonization of transport and industry necessitates breakthroughs in electric motor and generator technology. Superconductivity, offering lossless power transmission and high-field magnetics, has been a long-held technological goal, but its large-scale implementation has been critically constrained by the supply volatility and prohibitive cost of its primary cryogen, liquid helium. This paper posits that liquid hydrogen (LH2) is the critical enabler to overcome this barrier. At its boiling point of 20 K, LH2 serves as an ideal cryogen for modern metallic (e.g., MgB2) and oxide (e.g., REBCO) superconductors, which exhibit their optimal performance parameters in this temperature regime. This paper details the “Hydrogen Cryomagnetics” platform, a synergistic integration of superconductivity and hydrogen energy vectors. We analyse its transformative applications in grid-scale transmission (hybrid H₂ electric “SuperCables”), rotating machines (the fuel-as-coolant paradigm for electric aviation), grid stabilization (LH₂-cooled SMES), and compact fusion energy. This synergy positions superconductivity as a practical, scalable, and essential pillar of a decarbonized energy infrastructure.

全球向可持续能源经济的转型面临着电力基础设施、能源储存和高功率密度机器方面的基本限制。现有电网不足以整合间歇性可再生能源发电,而运输和工业的脱碳需要在电动机和发电机技术上取得突破。超导,提供无损的电力传输和高磁场,一直是一个长期的技术目标,但其大规模实施受到供应不稳定和其主要制冷剂液氦的过高成本的严重限制。本文认为液态氢(LH2)是克服这一障碍的关键促成因素。沸点为20 K时,LH2是现代金属(如MgB2)和氧化物(如REBCO)超导体的理想冷剂,在此温度范围内表现出最佳性能参数。本文详细介绍了“氢低温磁学”平台,这是超导和氢能量矢量的协同集成。我们分析了它在电网规模输电(混合氢电力“超级电缆”)、旋转机械(电动航空的燃料作为冷却剂范例)、电网稳定(氢冷却中小企业)和紧凑型聚变能源方面的变革性应用。这种协同作用使超导成为脱碳能源基础设施的实用、可扩展和必不可少的支柱。
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引用次数: 0
First-Principles Study on Synergistic Regulation of Magnetic and Optical Properties by Defects (VZn/VO/VS) in Cu2+ Doped ZnS/ZnO Heterojunction Cu2+掺杂ZnS/ZnO异质结中缺陷(VZn/VO/VS)协同调节磁性和光学性质的第一性原理研究
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2026-02-06 DOI: 10.1007/s10948-025-07119-y
Miao Yu, Yue Zhang, Lei Zhang, Fei Wang, Cong Li

In this paper, the stability characteristics, electronic configuration, magnetic coupling mechanism, and optical properties of ZnS/ZnO heterojunctions doped with Cu2+ and containing point defects (VZn/VO/VS) were systematically investigated using first-principles calculations. Studies have shown that under Zn-rich conditions, the O-Zn interface containing oxygen vacancies (VO) achieves the highest stability, while under Cu-rich conditions, both O-Zn and S-Zn interfaces are viable. The O-Zn interface outperforms the S-Zn interface in both structural stability and band gap reduction capability. Cu2+ doping on the ZnO side induces a more pronounced band gap narrowing effect than that on the ZnS side. The synergistic interaction between vacancy defects (VZn/VO/VS) and Cu2+ doping further narrows the band gap, with the minimum value reaching 1.23 eV. In the Cu2+-doped O-Zn interface system containing VO/VZn, the average ratio of the effective mass of holes to electrons ((:stackrel{-}{D})) can be achieved in the range of 1.58–1.83. A balance between light absorption and carrier separation is enabled by its moderate band gap (2.01–2.47 eV), and the carrier separation efficiency is significantly enhanced. Furthermore, the visible light absorption edge of the system is redshifted to 692 nm, with the maximum absorption coefficient reaching 2.45(:times:)105 cm − 1. Magnetic analysis reveals that the magnetic core of the system is the unpaired electron of Cu2+-3d9. During the charge compensation process between VO/VS and Cu2+, electrons are confined within the Cu-S coordination layer by the strong hybridization of Cu−3d and neighboring S−3p orbitals, as well as Coulombic attractive forces. The spin polarization effect is only manifested in this local structure. The strong electronegativity of the O-Zn interface partially suppresses the spin polarization of S−3p orbital electrons, with the net magnetic moment of the system maintained at 1–2 (:mu:)B. In contrast, the weaker electronegativity of the S-Zn interface leads to reduced suppression of spin polarization, allowing the net magnetic moment to reach 4 (:mu:)B.

本文采用第一性原理计算方法系统研究了掺杂Cu2+并含有点缺陷(VZn/VO/VS)的ZnS/ZnO异质结的稳定性、电子构型、磁耦合机制和光学性质。研究表明,在富锌条件下,含氧空位(VO)的O-Zn界面稳定性最高,而在富cu条件下,O-Zn和S-Zn界面都是可行的。O-Zn界面在结构稳定性和带隙减小能力方面都优于S-Zn界面。ZnO侧掺杂Cu2+的禁带窄效应比ZnS侧的禁带窄效应更明显。空位缺陷(VZn/VO/VS)与Cu2+掺杂之间的协同作用进一步缩小了带隙,最小值达到1.23 eV。在含有VO/VZn的Cu2+掺杂O-Zn界面体系中,空穴与电子的有效质量之比((:stackrel{-}{D}))平均在1.58 ~ 1.83之间。适度的带隙(2.01 ~ 2.47 eV)使光吸收和载流子分离达到平衡,载流子分离效率显著提高。系统的可见光吸收边红移至692 nm,最大吸收系数达到2.45 (:times:) 105 cm−1。磁性分析表明,该体系的磁芯为Cu2+-3d9的未配对电子。在VO/VS和Cu2+之间的电荷补偿过程中,由于Cu−3d轨道和相邻的S−3p轨道的强杂化以及库仑引力,电子被限制在Cu-S配位层内。自旋极化效应只在这种局部结构中表现出来。O-Zn界面的强电负性部分抑制了S−3p轨道电子的自旋极化,使体系的净磁矩保持在1-2 (:mu:) B。相反,S- zn界面的弱电负性导致自旋极化抑制减弱,使净磁矩达到4 (:mu:) B。
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引用次数: 0
Study of Ba Doping Induced Magnetic Interactions in La0.67Ca0.33-xBaxMnO3 Ba掺杂诱导La0.67Ca0.33-xBaxMnO3中磁相互作用的研究
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2026-02-04 DOI: 10.1007/s10948-025-07111-6
Jayakumar Vishnubharathi, Abhishek Kumar Singh, Krishnamoorthi Chintagumpala, Vandrangi Suresh Kumar

Study of critical phenomena in materials is both fundamentally important and provides a large scope for various applications. In this work, we have investigated the nature of ferromagnetic-to-paramagnetic phase transition and critical behaviour around the magnetic phase transition temperature of La0.67Ca0.33−xBaxMnO3 (x = 0, 0.08, 0.13, 0.23 & 0.33) compounds with the help of Modified Arrott Plot method. Further, analysed the results by comparing the choice of critical exponents obtained from modified Arrott plot with those of field dependent change in magnetic entropy (ΔSM). It is observed that starting with x = 0.08, a second-order ferromagnetic-to-paramagnetic phase transition is exhibited by these compounds. At lower Ba content (x = 0.08) the magnetic interactions present in the materials are well described by Mean field tricritical model whereas with increasing Ba content at Ca site, 3D nearest neighbor Heisenberg model appears to be more appropriate model describing the magnetic interactions present.

材料中临界现象的研究不仅具有重要的基础意义,而且为各种应用提供了广阔的空间。在这项工作中,我们利用改进的Arrott图方法研究了La0.67Ca0.33−xBaxMnO3 (x = 0,0.08, 0.13, 0.23 & 0.33)化合物的铁磁到顺磁相变的性质和磁相变温度附近的临界行为。进一步,通过比较修正Arrott图所得到的临界指数的选择与磁熵场相关变化的选择(ΔSM)来分析结果。观察到,从x = 0.08开始,这些化合物表现出二级铁磁-顺磁相变。当Ba含量较低(x = 0.08)时,平均场三临界模型可以很好地描述材料中存在的磁相互作用,而随着Ca位点Ba含量的增加,三维最近邻海森堡模型似乎更适合描述存在的磁相互作用。
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引用次数: 0
Tuning Magnetic Anisotropy from Uniaxial To Easy-Plane Via Composition Gradient in Electrodeposited Co–CoW Nanowires 利用成分梯度调整电沉积Co-CoW纳米线的磁各向异性
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2026-02-03 DOI: 10.1007/s10948-025-07102-7
M. I. Sobirov, T. R. Rakhmatullaev, I. M. Sapovskii, N. V. Ilin, E. V. Tarasov, A. O. Lembikov, S. M. Pisarev, K. A. Rogachev, A. S. Samardak, A. V. Ognev, S. V. Komogortsev, I. A. Tkachenko, A. Yu. Samardak

The ability to design magnetic anisotropy in one-dimensional nanostructures is a cornerstone of modern spintronics and data storage. Typically, the high aspect ratio of nanowires dictates a dominant shape anisotropy with an easy axis parallel to their length. Here, we demonstrate a dramatic reversal of this paradigm in composition-gradient Co-CoW nanowires. Using a tailored electrodeposition process, we fabricate nanowires with a smooth transition from crystalline hcp-Co at the base to an amorphous CoW alloy. Structural and elemental analysis confirms the controlled longitudinal gradient. Strikingly, magnetic characterization reveals an easy magnetization plane perpendicular to the nanowire long axis, a direct inversion of the conventional easy-axis orientation observed in homogeneous Co or CoW nanowires. This gradient-induced anisotropy is accompanied by a significant enhancement of transverse coercivity up to 250 Oe. The anisotropy field distribution and first-order reversal curve (FORC) analysis reveal a multiphase magnetic system where the magnetization switching is governed by coherent rotation and localized domain wall motion, driven by internal magnetostatic and magnetoelastic effects originating from the composition gradient. Our findings establish compositional grading as a powerful tool for designing unconventional magnetic anisotropies in functional nanomaterials.

在一维纳米结构中设计磁各向异性的能力是现代自旋电子学和数据存储的基石。通常情况下,纳米线的高纵横比决定了其主要的形状各向异性,并且易于平行于其长度的轴线。在这里,我们在成分梯度Co-CoW纳米线中展示了这种范式的戏剧性逆转。采用定制的电沉积工艺,我们制造的纳米线从底部的结晶hcp-Co平滑过渡到无定形的CoW合金。结构和元素分析证实纵向坡度受控制。引人注目的是,磁性表征显示出垂直于纳米线长轴的易磁化平面,这与在均匀Co或CoW纳米线中观察到的传统易磁化轴方向直接相反。这种梯度诱导的各向异性伴随着横向矫顽力的显著增强,达到250 Oe。各向异性场分布和一阶反转曲线(FORC)分析揭示了一个多相磁系统,其磁化开关由相干旋转和局域壁运动控制,由成分梯度引起的内部静磁和磁弹性效应驱动。我们的研究结果表明,成分分级是设计功能纳米材料中非常规磁各向异性的有力工具。
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引用次数: 0
Analysis of Electromagnet Used in Track-change-interlocking Mechanism of Three-dimensional Braiding Machine 三维编织机变轨联锁机构用电磁铁分析
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2026-01-31 DOI: 10.1007/s10948-025-07131-2
Gaowei Cai, Zhuo Meng, Zhuang Guo, Rongtao Zhang, Yujing Zhang

In order to study the characteristics of electromagnet, this paper present an electromagnet used in track-change-interlocking mechanism of three-dimensional braiding machine. When the slider proper connection, the electromagnet begins to work, its electromagnet force should bigger than the impact force of slider and carrier base. The force analysis of carrier base is conducted by mathematical method, the electromagnet model is simulated in the COMSOL Multiphysics simulation software, get the surface of electromagnet, magnetic vector potential of electromagnet and electromagnetic force the electromagnet. Then use ADAMS software to simulate the carrier base crash to the chassis, get the max impact force during track change process. The impact force is 3.26% less than electromagnet force, indicate that the electromagnet can used in track-change-interlocking mechanism of three-dimensional braiding machine. Use the experiment to validate these models, the results show that the experiment is basically consistent with the simulation and can prove the accuracy the simulation.

为了研究电磁铁的特性,本文设计了一种用于三维编织机变轨联锁机构的电磁铁。当滑块正确连接后,电磁铁开始工作,其电磁铁力应大于滑块与载体底座的冲击力。采用数学方法对载体基座进行受力分析,在COMSOL Multiphysics仿真软件中对电磁铁模型进行仿真,得到电磁铁的表面、电磁铁的磁矢量势和电磁铁的电磁力。然后利用ADAMS软件模拟了舰载机基座对底盘的撞击,得到了轨迹变化过程中的最大冲击力。冲击力比电磁铁力小3.26%,表明该电磁铁可用于三维编织机的换轨联锁机构。利用实验对这些模型进行了验证,结果表明实验与仿真基本一致,可以证明仿真的准确性。
{"title":"Analysis of Electromagnet Used in Track-change-interlocking Mechanism of Three-dimensional Braiding Machine","authors":"Gaowei Cai,&nbsp;Zhuo Meng,&nbsp;Zhuang Guo,&nbsp;Rongtao Zhang,&nbsp;Yujing Zhang","doi":"10.1007/s10948-025-07131-2","DOIUrl":"10.1007/s10948-025-07131-2","url":null,"abstract":"<div><p>In order to study the characteristics of electromagnet, this paper present an electromagnet used in track-change-interlocking mechanism of three-dimensional braiding machine. When the slider proper connection, the electromagnet begins to work, its electromagnet force should bigger than the impact force of slider and carrier base. The force analysis of carrier base is conducted by mathematical method, the electromagnet model is simulated in the COMSOL Multiphysics simulation software, get the surface of electromagnet, magnetic vector potential of electromagnet and electromagnetic force the electromagnet. Then use ADAMS software to simulate the carrier base crash to the chassis, get the max impact force during track change process. The impact force is 3.26% less than electromagnet force, indicate that the electromagnet can used in track-change-interlocking mechanism of three-dimensional braiding machine. Use the experiment to validate these models, the results show that the experiment is basically consistent with the simulation and can prove the accuracy the simulation.</p></div>","PeriodicalId":669,"journal":{"name":"Journal of Superconductivity and Novel Magnetism","volume":"39 1","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147342888","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
Influence of Mg, Be, Sr, and Zn Substitution on Structure, Phonon Modes, and Superconductivity in CuTl-1212 Cuprates Mg、Be、Sr和Zn取代对cul -1212铜酸盐结构、声子模式和超导性的影响
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2026-01-30 DOI: 10.1007/s10948-026-07134-7
Sadia Firdaus Akhtar, Mishal Maqbool, Nawazish A. Khan, Syed Hamza Safeer
<div><p>We have synthesized three groups of Tl-based cuprate superconductors. The general composition of first group is (Cu₀.₅Tl₀.₅)(Ba₂₋ₓCaₓ)(Mg<sub>y</sub>Zn<sub>z</sub>)Cu₂O₈₋<sub>δ</sub>, where x = 0 to 2 (Ba/Ca substitution at the A-site) and y, z denote the fractional Mg/Zn occupancy in the reservoir layer, second group has (Cu₀.₅Tl₀.₅)Ba₂MCu₂O₈₋<sub>δ</sub>, where M = Be or Mg, represents substitution Ca with M atoms and third group has (Cu₀.₅Tl₀.₅)(A₂₋ₓBₓ)(Mg<sub>y</sub>Zn<sub>z</sub>)Cu₂O₈₋<sub>δ</sub>, where A = Sr or Ca, B = Ca or Mg, x = 0 to 2, and y, z denote the fractional Mg/Zn occupancy. Their structural and superconducting properties were investigated using X-ray diffraction (XRD), temperature dependent resistivity, Fourier transform infrared (FTIR) absorption. All compounds crystallize in the orthorhombic phase, exhibiting varying degrees of c-axis suppression and reduced unit cell volumes. For the studies of intrinsic mechanism of superconductivity in CuTl-1212 superconductors the thickness of the charge reservoir layer and inter-plane distance is decreased by doping Ca & Sr at the Ba sites and Mg & Be at the Ca sites. For such studies three groups of samples were studied, in which the first group of samples were superconducting, second group were metallic whereas in the third group the samples have shown semiconducting behavior. The Superconducting (Cu<sub>0.5</sub>Tl<sub>0.5</sub>)Ba<sub>2</sub>CaCu<sub>2</sub>O<sub>8−δ,</sub> (Cu<sub>0.5</sub>Tl<sub>0.5</sub>)(BaCa)(Mg<sub>0.5</sub>Ca<sub>0.5</sub>)Cu<sub>2</sub>O<sub>8−δ,</sub> Cu<sub>0.5</sub>Tl<sub>0.5</sub>)(BaCa)(Mg)Cu<sub>2</sub>O<sub>8−δ,</sub> (Cu<sub>0.5</sub>Tl<sub>0.5</sub>)(BaCa)Mg Zn<sub>2</sub>O<sub>8−δ</sub> samples of the first group have shown metallic variations of resistivity from room temperature down to onset of superconductivity the critical temperature of final compound suppresses in doped samples. In such doped samples Cu(1)-O<sub>A</sub>-Cu(2) and CuO<sub>2</sub> planar oxygen modes are hardened that most likely arises from the suppression in c-axes lengths and volumes of the unit cell. Excess conductivity analysis indicated that parameters such as the coherence length along the c-axis (ξc(0)), interlayer coupling (J), Fermi velocity (v<sub>F</sub>), and carrier phase relaxation time (τ<sub>φ</sub>) exhibited negligible variation with doping, suggesting that the carrier Fermi vector (k<sub>F</sub> = [3π²N/V]¹/²) remained nearly unchanged. On the other hand (Cu<sub>0.5</sub>Tl<sub>0.5</sub>)Ba<sub>2</sub>MgCu<sub>2</sub>O<sub>8−δ</sub> and (Cu<sub>0.5</sub>Tl<sub>0.5</sub>)(SrCa)MgCu<sub>2</sub>O<sub>8−δ,</sub> samples have shown metallic variations of resistivity but no sign of superconductivity down to 78 K whereas (Cu<sub>0.5</sub>Tl<sub>0.5</sub>)Sr<sub>2</sub>CaCu<sub>2</sub>O<sub>8−δ,</sub> (Cu<sub>0.5</sub>Tl<sub>0.5</sub>)Sr<sub>2</sub>MgCu<sub>2</sub>O<sub>8−δ,</sub> (Cu<sub>0.5</sub>Tl<sub>0.5</sub>)(SrCa)(Mg)Zn<sub>2</sub>O<sub>8−δ
我们合成了三组钛基铜超导体。第一组的一般组成是(Cu 0 .₅Tl 0)。₅)(Ba₂₀ₓCaₓ)(MgyZnz)Cu₂O₈₁δ,其中x = 0 ~ 2 (a位的Ba/Ca取代)和y, z表示储层中Mg/Zn的分数占有,第二组有(Cu 0 .₅Tl 0)。₅)Ba₂MCu₂O₈₀,其中M = Be或Mg,表示用M原子取代Ca,第三基团有(Cu 0 .₅Tl 0)。₅)(A₂ⅹₓBₓ)(MgyZnz)Cu₂O₈ⅹδ,其中A = Sr或Ca, B = Ca或Mg, x = 0至2,y, z表示Mg/Zn的分数占比。利用x射线衍射(XRD)、温度相关电阻率、傅里叶变换红外吸收(FTIR)等方法研究了其结构和超导性能。所有化合物结晶在正交相,表现出不同程度的c轴抑制和减少的单位细胞体积。为了研究cul -1212超导体超导的内在机制,在Ba位掺杂Ca &; Sr,在Ca位掺杂Mg &; Be,减小了电荷储层的厚度和面间距离。为了进行这样的研究,研究了三组样品,其中第一组样品是超导的,第二组是金属的,而第三组样品显示出半导体行为。第一组超导样品(Cu0.5Tl0.5)Ba2CaCu2O8−δ, (Cu0.5Tl0.5)(BaCa)(Mg0.5Ca0.5)Cu2O8−δ, Cu0.5Tl0.5)(BaCa)(Mg)Cu2O8−δ, (Cu0.5Tl0.5) Mg Zn2O8−δ在掺杂样品中表现出从室温到超导开始的金属电阻率变化,最终化合物的临界温度被抑制。在这种掺杂样品中,Cu(1)-OA-Cu(2)和CuO2平面氧模式被硬化,这很可能是由于c轴长度和单元胞体积的抑制。过量电导率分析表明,c轴相干长度(ξc(0))、层间耦合(J)、费米速度(vF)和载流子相弛豫时间(τφ)等参数随掺杂的变化可以忽略,表明载流子费米矢量(kF = [3π²N/V]¹/²)基本保持不变。另一方面,(Cu0.5Tl0.5) Ba2MgCu2O8−δ和(Cu0.5Tl0.5)(SrCa)MgCu2O8−δ样品在78 K以下表现出金属电阻率变化,但没有超导迹象,而(Cu0.5Tl0.5)Sr2MgCu2O8−δ、(Cu0.5Tl0.5)Sr2MgCu2O8−δ、(Cu0.5Tl0.5)(SrCa)(Mg)Zn2O8−δ、(Cu0.5Tl0.5)Ca2MgCu2O8−δ、(Cu0.5Tl0.5)Ba2BeCu2O8−δ样品在载流子热跳变电导率的辅助下表现出Mott变程跳变(VRH)。与未掺杂的(Cu0.5Tl0.5)Ba2CaCu2O8−δ相比,前一批的Tl-OA-Cu(2)和Cu(1)-OA-Cu(2)和CuO2型的氧相关声子模式明显软化,而在(Cu0.5Tl0.5)Sr2MgCu2O8−δ、(Cu0.5Tl0.5)(SrCa)(Mg)Zn2O8−δ、(Cu0.5Tl0.5)Ca2MgCu2O8−δ、(Cu0.5Tl0.5)Ba2BeCu2O8−δ样品中,这些声子模式硬化(即与未掺杂的(Cu0.5Tl0.5)Ba2CaCu2O8−δ相比)。这些发现表明,电荷库厚度和层间距离的过度抑制导致超导性完全丧失,突出了特定声子模式和CuO₂面中Cu³+ (3d⁹)离子的存在对cul -1212化合物高温超导机制的关键作用。
{"title":"Influence of Mg, Be, Sr, and Zn Substitution on Structure, Phonon Modes, and Superconductivity in CuTl-1212 Cuprates","authors":"Sadia Firdaus Akhtar,&nbsp;Mishal Maqbool,&nbsp;Nawazish A. Khan,&nbsp;Syed Hamza Safeer","doi":"10.1007/s10948-026-07134-7","DOIUrl":"10.1007/s10948-026-07134-7","url":null,"abstract":"&lt;div&gt;&lt;p&gt;We have synthesized three groups of Tl-based cuprate superconductors. The general composition of first group is (Cu₀.₅Tl₀.₅)(Ba₂₋ₓCaₓ)(Mg&lt;sub&gt;y&lt;/sub&gt;Zn&lt;sub&gt;z&lt;/sub&gt;)Cu₂O₈₋&lt;sub&gt;δ&lt;/sub&gt;, where x = 0 to 2 (Ba/Ca substitution at the A-site) and y, z denote the fractional Mg/Zn occupancy in the reservoir layer, second group has (Cu₀.₅Tl₀.₅)Ba₂MCu₂O₈₋&lt;sub&gt;δ&lt;/sub&gt;, where M = Be or Mg, represents substitution Ca with M atoms and third group has (Cu₀.₅Tl₀.₅)(A₂₋ₓBₓ)(Mg&lt;sub&gt;y&lt;/sub&gt;Zn&lt;sub&gt;z&lt;/sub&gt;)Cu₂O₈₋&lt;sub&gt;δ&lt;/sub&gt;, where A = Sr or Ca, B = Ca or Mg, x = 0 to 2, and y, z denote the fractional Mg/Zn occupancy. Their structural and superconducting properties were investigated using X-ray diffraction (XRD), temperature dependent resistivity, Fourier transform infrared (FTIR) absorption. All compounds crystallize in the orthorhombic phase, exhibiting varying degrees of c-axis suppression and reduced unit cell volumes. For the studies of intrinsic mechanism of superconductivity in CuTl-1212 superconductors the thickness of the charge reservoir layer and inter-plane distance is decreased by doping Ca &amp; Sr at the Ba sites and Mg &amp; Be at the Ca sites. For such studies three groups of samples were studied, in which the first group of samples were superconducting, second group were metallic whereas in the third group the samples have shown semiconducting behavior. The Superconducting (Cu&lt;sub&gt;0.5&lt;/sub&gt;Tl&lt;sub&gt;0.5&lt;/sub&gt;)Ba&lt;sub&gt;2&lt;/sub&gt;CaCu&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;8−δ,&lt;/sub&gt; (Cu&lt;sub&gt;0.5&lt;/sub&gt;Tl&lt;sub&gt;0.5&lt;/sub&gt;)(BaCa)(Mg&lt;sub&gt;0.5&lt;/sub&gt;Ca&lt;sub&gt;0.5&lt;/sub&gt;)Cu&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;8−δ,&lt;/sub&gt; Cu&lt;sub&gt;0.5&lt;/sub&gt;Tl&lt;sub&gt;0.5&lt;/sub&gt;)(BaCa)(Mg)Cu&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;8−δ,&lt;/sub&gt; (Cu&lt;sub&gt;0.5&lt;/sub&gt;Tl&lt;sub&gt;0.5&lt;/sub&gt;)(BaCa)Mg Zn&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;8−δ&lt;/sub&gt; samples of the first group have shown metallic variations of resistivity from room temperature down to onset of superconductivity the critical temperature of final compound suppresses in doped samples. In such doped samples Cu(1)-O&lt;sub&gt;A&lt;/sub&gt;-Cu(2) and CuO&lt;sub&gt;2&lt;/sub&gt; planar oxygen modes are hardened that most likely arises from the suppression in c-axes lengths and volumes of the unit cell. Excess conductivity analysis indicated that parameters such as the coherence length along the c-axis (ξc(0)), interlayer coupling (J), Fermi velocity (v&lt;sub&gt;F&lt;/sub&gt;), and carrier phase relaxation time (τ&lt;sub&gt;φ&lt;/sub&gt;) exhibited negligible variation with doping, suggesting that the carrier Fermi vector (k&lt;sub&gt;F&lt;/sub&gt; = [3π²N/V]¹/²) remained nearly unchanged. On the other hand (Cu&lt;sub&gt;0.5&lt;/sub&gt;Tl&lt;sub&gt;0.5&lt;/sub&gt;)Ba&lt;sub&gt;2&lt;/sub&gt;MgCu&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;8−δ&lt;/sub&gt; and (Cu&lt;sub&gt;0.5&lt;/sub&gt;Tl&lt;sub&gt;0.5&lt;/sub&gt;)(SrCa)MgCu&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;8−δ,&lt;/sub&gt; samples have shown metallic variations of resistivity but no sign of superconductivity down to 78 K whereas (Cu&lt;sub&gt;0.5&lt;/sub&gt;Tl&lt;sub&gt;0.5&lt;/sub&gt;)Sr&lt;sub&gt;2&lt;/sub&gt;CaCu&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;8−δ,&lt;/sub&gt; (Cu&lt;sub&gt;0.5&lt;/sub&gt;Tl&lt;sub&gt;0.5&lt;/sub&gt;)Sr&lt;sub&gt;2&lt;/sub&gt;MgCu&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;8−δ,&lt;/sub&gt; (Cu&lt;sub&gt;0.5&lt;/sub&gt;Tl&lt;sub&gt;0.5&lt;/sub&gt;)(SrCa)(Mg)Zn&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;8−δ","PeriodicalId":669,"journal":{"name":"Journal of Superconductivity and Novel Magnetism","volume":"39 1","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146082976","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
Spin-Polarized DFT Based Investigation of Cs2LiMoBr6: A Promising Candidate for Spintronics, Optoelectronics and Sustainable Energy Systems 基于自旋极化DFT的Cs2LiMoBr6:自旋电子学、光电子学和可持续能源系统的有前途的候选材料
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2026-01-23 DOI: 10.1007/s10948-025-07116-1
Abdullah Javed, Quratul Ain, Abhinav Kumar, Lilia El Amraoui, Kais Ouni, S. E. Shcheklein, Ankit Dilipkumar Oza, Junaid Munir

Cesium based double perovskites are important for their tunable optoelectronic attributes, magnetic ability, stability, and lead-free composition, making them promising materials for sustainable photovoltaic and spintronic applications. We have examined in detail the physical characteristics of the cubic Cs2LiMoBr6 double perovskite. The structural stable phase is verified through the structural stability parameters. Furthermore, information about the interaction of material with electromagnetic radiation is revealed by the optical properties. The optical characteristics predict their peak response in the UV range. A direct bandgap has been measured with a spin-up of 2.25 eV and a spin-down of 3.56 eV. Based on the magnetic moments of 3.00173 µB, Cs2LiMoBr6 is a promising material for use in spintronic devices. The transport traits are also assessed, presenting large ZT values at high temperatures for spin-up and large ZT at low temperatures for spin-dn. Based on the aforementioned characteristics, Cs2LiMoBr6 is a reasonable choice for optoelectronic, thermoelectric and spintronic applications.

铯基双钙钛矿因其可调谐的光电特性、磁性、稳定性和无铅成分而具有重要意义,使其成为可持续光伏和自旋电子应用的有前途的材料。我们详细地研究了立方型Cs2LiMoBr6双钙钛矿的物理特性。通过结构稳定参数验证结构稳定相。此外,材料的光学性质揭示了材料与电磁辐射相互作用的信息。光学特性预测了它们在紫外范围内的峰值响应。直接带隙的自旋上升为2.25 eV,自旋下降为3.56 eV。基于3.00173µB的磁矩,Cs2LiMoBr6是一种很有前途的自旋电子器件材料。对输运特性进行了评价,发现自旋向上和自旋向下的输运特性在高温下具有较大的ZT值。基于上述特性,Cs2LiMoBr6是光电、热电和自旋电子应用的合理选择。
{"title":"Spin-Polarized DFT Based Investigation of Cs2LiMoBr6: A Promising Candidate for Spintronics, Optoelectronics and Sustainable Energy Systems","authors":"Abdullah Javed,&nbsp;Quratul Ain,&nbsp;Abhinav Kumar,&nbsp;Lilia El Amraoui,&nbsp;Kais Ouni,&nbsp;S. E. Shcheklein,&nbsp;Ankit Dilipkumar Oza,&nbsp;Junaid Munir","doi":"10.1007/s10948-025-07116-1","DOIUrl":"10.1007/s10948-025-07116-1","url":null,"abstract":"<div>\u0000 \u0000 <p>Cesium based double perovskites are important for their tunable optoelectronic attributes, magnetic ability, stability, and lead-free composition, making them promising materials for sustainable photovoltaic and spintronic applications. We have examined in detail the physical characteristics of the cubic Cs<sub>2</sub>LiMoBr<sub>6</sub> double perovskite. The structural stable phase is verified through the structural stability parameters. Furthermore, information about the interaction of material with electromagnetic radiation is revealed by the optical properties. The optical characteristics predict their peak response in the UV range. A direct bandgap has been measured with a spin-up of 2.25 eV and a spin-down of 3.56 eV. Based on the magnetic moments of 3.00173 µB, Cs<sub>2</sub>LiMoBr<sub>6</sub> is a promising material for use in spintronic devices. The transport traits are also assessed, presenting large ZT values at high temperatures for spin-up and large ZT at low temperatures for spin-dn. Based on the aforementioned characteristics, Cs<sub>2</sub>LiMoBr<sub>6</sub> is a reasonable choice for optoelectronic, thermoelectric and spintronic applications.</p>\u0000 </div>","PeriodicalId":669,"journal":{"name":"Journal of Superconductivity and Novel Magnetism","volume":"39 1","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146027489","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
First-Principles Study of the Effects of Dopant Concentration on the Electronic, Magnetic, and Structural Properties of Mn-Doped ZnO 掺杂浓度对mn掺杂ZnO电子、磁性和结构性能影响的第一性原理研究
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2026-01-23 DOI: 10.1007/s10948-025-07132-1
Vusala Nabi Jafarova

This study presents a comprehensive first-principles investigation of the electronic, magnetic, and structural properties of manganese-doped zinc oxide (MnxZn1-xO) using Density Functional Theory (DFT) with the Local Spin Density Approximation and Hubbard U correction (LSDA + U). By modeling supercells ranging from 32 to 192 atoms, we systematically analyzed the effects of Mn concentration (from 1.04% to 12.5%). The electronic structure calculations reveal that Mn doping induces significant spin polarization. At low concentrations (≤ 6.25%), the system behaves as a spin-split semiconductor, with the calculated spin-down band gap for ~ 2% Mn doping (3.54 eV) showing excellent agreement with experimental photoluminescence data (3.53 eV). In contrast, at a high concentration of 12.5%, the system transitions to a metallic state. Magnetic property analysis shows that each Mn dopant introduces a localized magnetic moment of approximately 4.8–4.9 µB, consistent with a high-spin Mn2+ state, and induces minor spin polarization on neighboring oxygen atoms, indicating p-d hybridization. Our calculations reveal a delicate competition between ferromagnetic (FM) and antiferromagnetic (AFM) ordering, with the magnetic ground state alternating as a function of Mn concentration. Stability analysis, based on formation and cohesive energies, confirms that Mn substitution in the ZnO lattice is thermodynamically favorable and structurally stable across all concentrations studied. However, the Curie temperatures estimated for the FM-stable configurations are very low (< 4 K). These findings suggest that while Mn-doped ZnO is structurally stable and possesses tunable spin-polarized electronic properties, it is intrinsically paramagnetic at room temperature in its pristine, defect-free form. Achieving robust ferromagnetism likely requires extrinsic factors such as defect engineering.

本研究利用密度泛函理论(DFT),结合局部自旋密度近似和Hubbard U校正(LSDA + U),对锰掺杂氧化锌(MnxZn1-xO)的电子、磁性和结构性质进行了全面的第一性原理研究。通过模拟从32到192个原子的超级电池,我们系统地分析了Mn浓度(从1.04%到12.5%)的影响。电子结构计算表明,Mn掺杂引起了明显的自旋极化。在低浓度(≤6.25%)下,体系表现为自旋分裂半导体,在~ 2% Mn掺杂(3.54 eV)下计算的自旋下带隙与实验光致发光数据(3.53 eV)吻合良好。相反,当浓度达到12.5%时,体系转变为金属态。磁性能分析表明,每个Mn掺杂剂引入了约4.8-4.9µB的局域磁矩,与高自旋Mn2+态一致,并在邻近的氧原子上引起了轻微的自旋极化,表明p-d杂化。我们的计算揭示了铁磁(FM)和反铁磁(AFM)有序之间的微妙竞争,磁性基态随Mn浓度的变化而变化。基于形成能和内聚能的稳定性分析证实,在所有研究浓度下,ZnO晶格中的Mn取代在热力学上是有利的,并且结构稳定。然而,估计的fm稳定构型的居里温度非常低(< 4k)。这些发现表明,虽然mn掺杂ZnO结构稳定且具有可调谐的自旋极化电子特性,但其在室温下以原始的无缺陷形式具有内在的顺磁性。实现坚固的铁磁性可能需要外部因素,如缺陷工程。
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引用次数: 0
Ab Initio Study of Chalcogenide Perovskites BaXS3 (X = Ta, and Nb): Structural, Mechanical, Electronic and Optical Perspectives for Energy Storage Applications 硫系钙钛矿BaXS3 (X = Ta, and Nb)的从头算研究:储能应用的结构、机械、电子和光学视角
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2026-01-20 DOI: 10.1007/s10948-025-07121-4
Mufrat Montasir, Nazmul Islam Nahid, Sayed Sahriar Hasan, Mohammad Yasin Hayat Khan, Md. Hasan Mia, Md. Rasheduzzaman, Md. Zahid Hasan

Chalcogenide perovskites have recently emerged as a promising family of functional materials owing to their tunable electronic structures, chemical stability, and potential in thermoelectric, optoelectronic, and protective-coating applications. In this work, we present a comprehensive first-principles investigation of the structural, mechanical, thermal, electronic and optical properties of the chalcogenide perovskites BaTaS3 and BaNbS3 using density functional theory (DFT). The optimized lattice parameters for BaTaS3 (a = 6.948 Å, c = 5.709 Å) and BaNbS3 (a = 6.932 Å, c = 5.749 Å) agree well with available literature. Both compounds crystallize in the orthorhombic phase and exhibit metallic electronic characteristics. The calculated elastic constants satisfy the Born stability criteria, confirming their mechanical stability, while moderate elastic anisotropy is observed from the directional dependence of Young’s modulus. The evaluated bulk, shear, and Young’s moduli reveal that BaNbS3 is mechanically stiffer than BaTaS3. The Debye temperatures were estimated to be 309.2 K (BaTaS3) and 330.8 K (BaNbS3), while the minimum lattice thermal conductivities were calculated as 2.7 and 2.88 W m⁻¹ K⁻¹, respectively. Optical analysis reveals high reflectivity (> 65%) in the visible–UV region and pronounced plasma resonance peaks at ~ 15 eV. These quantitative results position BaTaS3 and BaNbS3 as promising chalcogenide perovskites for thermal-management and reflective-coating applications. Optical properties including the dielectric function, absorption coefficient, reflectivity, and energy-loss spectra were analyzed up to 50 eV, revealing strong metallic reflectivity and a pronounced plasma resonance in the ultraviolet region. These results provide a detailed understanding of the intrinsic physical properties of BaTaS3 and BaNbS3 and establish them as representative members of the chalcogenide perovskite class for future theoretical and experimental exploration.

硫系钙钛矿由于其可调谐的电子结构、化学稳定性以及在热电、光电和保护涂层方面的应用潜力,最近成为一种有前途的功能材料家族。在这项工作中,我们采用密度泛函理论(DFT)对硫系钙钛矿BaTaS3和BaNbS3的结构、机械、热、电子和光学性质进行了全面的第一性原理研究。优化后的BaTaS3 (a = 6.948 Å, c = 5.709 Å)和BaNbS3 (a = 6.932 Å, c = 5.749 Å)晶格参数与已有文献吻合较好。两种化合物均以正交相结晶,并表现出金属电子特性。计算得到的弹性常数满足Born稳定性准则,证实了其力学稳定性,而杨氏模量的方向依赖性显示出适度的弹性各向异性。评估的体积、剪切和杨氏模量表明,BaNbS3比BaTaS3具有更强的机械刚度。德拜温度估计为309.2 K (BaTaS3)和330.8 K (BaNbS3),而最小晶格热导率分别为2.7和2.88 W m⁻¹K⁻¹。光学分析表明,在可见-紫外区具有较高的反射率(> 65%),在~ 15 eV处有明显的等离子体共振峰。这些定量结果表明,BaTaS3和BaNbS3是很有前途的硫系钙钛矿,可用于热管理和反射涂层。光学性质包括介电函数、吸收系数、反射率和能量损失光谱分析,高达50 eV,揭示了强的金属反射率和明显的等离子体共振在紫外区。这些结果为BaTaS3和BaNbS3的内在物理性质提供了详细的认识,并将其确定为硫系钙钛矿类的代表成员,为未来的理论和实验探索提供了基础。
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引用次数: 0
Effect of EDTA on the Physical and Magnetic Properties of ZnO Nanoparticles co-doped with Yttrium and Neodymium EDTA对钇钕共掺杂ZnO纳米粒子物理和磁性能的影响
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2026-01-17 DOI: 10.1007/s10948-025-07120-5
Maha Kabbani, R. Awad, Khulud Habanjar

The physical, morphological, optical, and magnetic characteristics of zinc oxide (ZnO) nanoparticles co-doped with yttrium (Y) and neodymium (Nd) are examined in this work. The nanoparticles are synthesized using the co-precipitation technique with and without the addition of ethylenediaminetetraacetic acid (EDTA). For structure identification, X-ray diffraction (XRD) was used. The hexagonal wurtzite structure of ZnO was verified with successful Y and Nd inclusion, as well as a discernible decrease in crystallite size from 25.71 nm (x = 0) to 20.78 nm (x = 0.04) in uncapped samples, and from 32.72 nm (x = 0) to 18.46 nm (x = 0.04) in samples added with EDTA. Because of EDTA’s capping properties, morphological analyses using transmission electron microscope (TEM) showed that the EDTA-ZnO samples contained smaller, more homogeneous particles. Band gap narrowing and an absorption edge redshift were detected by UV-Vis spectroscopy, indicating changed optical behaviour, with extracted band gaps varying between 2.46 and 2.88 eV for uncapped and 2.71–2.89 eV for EDTA-capped systems. An agglomerated non-homogeneous morphology combining spherical and needle-like forms was observed in co-doped samples. Fourier transform infrared spectroscopy (FTIR) was used to confirm the vibrational characteristics. Because of the O-H group present in the EDTA molecules, EDTA-capped ZnO samples also had an extra OH vibration band and an additional ester carbonyl band at 1745 cm− 1 due to EDTA coordination. Co-doped and EDTA-modified materials showed a reduced band gap and a redshift in absorption, according to UV-Vis spectroscopy. Vibrating sample magnetometer (VSM) magnetic studies revealed weak room-temperature ferromagnetism with saturation magnetization varying from 32.4 × 10− 3 emu/g (x = 0) to 18.419 × 10− 3 emu/g for x = 0.04 for uncapped samples, while EDTA-capped samples reached 39.43 × 10− 3 emu/g at x = 0.04, indicating enhanced magnetic response due to oxygen-vacancy concentration and dopant interaction.

研究了共掺杂钇(Y)和钕(Nd)的氧化锌(ZnO)纳米颗粒的物理、形态、光学和磁性。采用共沉淀法合成了两种不同浓度的乙二胺四乙酸(EDTA)。采用x射线衍射(XRD)进行结构鉴定。通过成功的Y和Nd包合验证了ZnO的六方纤锌矿结构,并且在未添加EDTA的样品中,晶粒尺寸从25.71 nm (x = 0)减小到20.78 nm (x = 0.04),在添加EDTA的样品中,晶粒尺寸从32.72 nm (x = 0)减小到18.46 nm (x = 0.04)。由于EDTA的旋盖特性,透射电子显微镜(TEM)的形貌分析表明,EDTA- zno样品含有更小、更均匀的颗粒。紫外可见光谱检测到带隙缩小和吸收边红移,表明光学行为发生了变化,未封顶的系统提取的带隙在2.46 ~ 2.88 eV之间,edta封顶的系统提取的带隙在2.71 ~ 2.89 eV之间。在共掺杂样品中观察到球状和针状相结合的凝聚非均匀形态。傅里叶变换红外光谱(FTIR)证实了振动特性。由于EDTA分子中存在O-H基团,EDTA覆盖的ZnO样品在1745 cm−1处由于EDTA配位,还具有额外的OH振动带和额外的酯羰基带。根据紫外-可见光谱,共掺杂和edta修饰的材料显示出带隙减小和吸收红移。振动样品磁强计(VSM)磁性研究表明,未封盖样品的室温铁磁性较弱,饱和磁化强度从32.4 × 10−3 emu/g (x = 0)到18.419 × 10−3 emu/g (x = 0.04)不等,而edta封盖样品在x = 0.04时达到39.43 × 10−3 emu/g,表明氧空位浓度和掺杂物相互作用增强了磁响应。
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引用次数: 0
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