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Superconducting Bridge with Disordered Boundary Layers: A Diode Effect and Temperature Dependencies of Critical Parameters 无序边界层超导桥:二极管效应和临界参数的温度依赖性
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-11-26 DOI: 10.1007/s10948-025-07093-5
P. I. Bezotosnyi, K. A. Dmitrieva

We examine the temperature dependencies of critical parameters and the diode effect in narrow superconducting bridges with disordered boundary layers. The Ginzburg-Landau theory is used to analyze how variations of the temperature and the external magnetic field affect the diode efficiency of the structure. In the considered temperature range ((T ge 0.8 T_C)), the diode efficiency changes slightly with temperature in low magnetic fields. Moreover, with increasing magnetic field, the diode efficiency increases with decreasing temperature and reaches a maximum of 12% at the largest of the considered magnetic fields. Additionally, further disordering of the surface layer, for example via atomic implantation with low-energy argon atoms, could allow the diode efficiency to be increased to 17%.

我们研究了具有无序边界层的窄超导电桥中关键参数的温度依赖性和二极管效应。利用金兹堡-朗道理论分析了温度和外加磁场的变化对二极管效率的影响。在考虑的温度范围内((T ge 0.8 T_C)),二极管效率在低磁场中随温度略有变化。此外,随着磁场的增加,二极管效率随温度的降低而增加,最高可达12% at the largest of the considered magnetic fields. Additionally, further disordering of the surface layer, for example via atomic implantation with low-energy argon atoms, could allow the diode efficiency to be increased to 17%.
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引用次数: 0
B-site Doped Al Modulation of Magnetic and Magnetocaloric Properties of Rare Earth-based Manganese Oxides La0.65Ca0.35MnO3 稀土基锰氧化物La0.65Ca0.35MnO3磁性和磁热学性质的b位掺杂Al调制
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-11-25 DOI: 10.1007/s10948-025-07086-4
Qi Li, Huaijin Ma, Jianjun Zhao, Xin Yang, Xiaoguang Pan, Ying Zhang, Jiawei Xu, Xiang Jin, Hongwei Zhu, Tiezhu Zhang

In this work, the modulation of the magnetic and magnetocaloric properties of the classical La0.65Ca0.35MnO3 system through B-site doping with the non-magnetic element Al has been investigated. Structural studies of La0.65Ca0.35Mn1-xAlxO3 (x = 0.0 and 0.1) reveal that the substitution of Mn3+ by the small-ion-radius Al3+ leads to a decrease in the unit cell volume. Based on density functional theory (DFT), the total density of states (TDOS) and the partial density of states (PDOS) of the system are calculated using the Vienna ab initio Simulation Package (VASP). It is found that the doped system weakens the hybridization between O-2p orbitals and Mn-3d orbitals, which, in turn, directly affects the double-exchange interactions within the system. The Curie temperature (TC) is effectively tuned from 261 to 98 K. Studies on the magnetocaloric effect show that the doped samples exhibit a wider full width at half-maximum temperature region (∆TFWHM), which increases from 30.89 K to 50.65 K (under a 5 T magnetic field). The doped sample demonstrates superior relative cooling power (RCP = 239.44 J·kg−1 for x = 0.0, μ0H = 5 T; 281.45 J·kg⁻1 for x = 0.1, μ0H = 5 T) and refrigerant capacity (RC = 186.82 J·kg−1 for x = 0.0, μ0H = 5 T; 229.76 J·kg⁻1 for x = 0.1, μ0H = 5 T).Based on Landau theory and the magnetocaloric effect, it is found that this series of materials belongs to the type of first-order phase transition, and the continuity of the phase transition is enhanced after doping. The B-site doping of Al has been demonstrated to optimize the magnetocaloric properties of the La0.65Ca0.35MnO3 system.

本文研究了b位掺杂非磁性元素Al对经典La0.65Ca0.35MnO3体系的磁性和磁热学性质的调制。La0.65Ca0.35Mn1-xAlxO3 (x = 0.0和0.1)的结构研究表明,小离子半径的Al3+取代Mn3+导致单元胞体积减小。基于密度泛函理论(DFT),利用Vienna ab initio Simulation Package (VASP)计算了系统的总态密度(TDOS)和偏态密度(PDOS)。发现掺杂体系削弱了O-2p轨道和Mn-3d轨道之间的杂化作用,从而直接影响了体系内的双交换相互作用。居里温度(TC)可以有效地从261 K调节到98 K。磁热效应研究表明,掺杂样品在半最高温区(∆TFWHM)表现出更宽的全宽度,从30.89 K增加到50.65 K(在5 T磁场下)。在x = 0.0, μ0H = 5 T时,该样品显示出优越的相对冷却能力(RCP = 239.44 J·kg - 1; x = 0.1, μ0H = 5 T时,RCP = 281.45 J·kg - 1)和制冷剂容量(x = 0.0, μ0H = 5 T时,RCP = 186.82 J·kg - 1; x = 0.1, μ0H = 5 T时,RCP = 229.76 J·kg - 1)。基于朗道理论和磁热效应,发现该系列材料属于一阶相变类型,掺杂后相变的连续性增强。b位掺杂Al可以优化La0.65Ca0.35MnO3体系的磁热性能。
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引用次数: 0
Evaluation of Magnetic Properties in Barium Hexaferrites with Iron Deficiency 缺铁钡六铁氧体磁性能的评价
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-11-24 DOI: 10.1007/s10948-025-07063-x
S. Bharadwaj, Y. Kalyanalakshmi, S. Ramesh

Barium hexaferrites (BaFe12-xO19) with iron deficiency (x = 0, 0.4, 0.8, 1.2, 1.6, 2) were synthesized by sol–gel method and then sintered at 1050 °C for 4 h. X-ray diffraction and Rietveld refinement analysis confirms single-phase hexagonal structure belonging to (P{6}_{3}/mmc) space group. Iron (Fe) ion deficiency introduced in the barium hexaferrite causes no structural distortion; however, the grain size was found to increase from 196 to 433 nm. X-ray photoelectron spectroscopy studies show presence of Fe2+ ions with Fe3+ along with oxygen defects, and the presence of metal–oxygen bonds was confirmed using Fourier transform infrared spectroscopy. Highest saturation magnetization and coercivity were observed for iron deficiency with x = 0.4 and x = 2. Deficiency in iron ion sites results in change in Fe2+/Fe3+ ratio, causing possible variations in the site occupation and disruptions in the local exchange interactions, which induce easy rotation of spins attributing to decrease of coercivity with sustained magnetization.

采用溶胶-凝胶法合成了缺铁(x = 0、0.4、0.8、1.2、1.6、2)的六铁体钡(BaFe12-xO19),在1050℃下烧结4 h, x射线衍射和Rietveld细化分析证实其结构为单相六方结构,属于(P{6}_{3}/mmc)空间群。六铁体钡中引入铁(Fe)离子缺乏症不会引起结构畸变;晶粒尺寸从196 nm增大到433 nm。x射线光电子能谱研究表明,Fe2+离子与Fe3+存在氧缺陷,并且利用傅里叶变换红外光谱证实了金属-氧键的存在。x = 0.4和x = 2缺铁时,饱和磁化强度和矫顽力最高。铁离子位的缺乏导致Fe2+/Fe3+比的变化,可能导致位占据的变化和局部交换相互作用的破坏,这导致自旋容易旋转,这是由于持续磁化降低了矫顽力。
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引用次数: 0
Computational Investigation of Thermoelectric, Optical and Electronic Properties of Y-Based Half-Heuslers 基半荷斯勒材料热电、光学和电子性质的计算研究
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-11-24 DOI: 10.1007/s10948-025-07088-2
Nelson O. Nenuwe, Destiny Orute

The density functional theory (DFT) was applied to examine the structure, elastic, thermoelectric, optical and electronic response of NiYX (where X = P, As. Sb) half-Heusler (H-H) alloys. The structural optimization was executed through the framework of Perdew Burke Ernzerhof (PBE)-generalized gradient approximation (GGA). Formation energy for the three compounds is negative, suggesting possible experimental synthesis. The phonon and elastic properties evaluation reveal that all the materials are dynamically and mechanically stable and are brittle in nature. The NiYP, NiYAs and NiYSb revealed indirect band gap with both the GGA-PBE and modified Becke-Johnson (mBJ) approximations. The estimated density of states (DOS) indicate that Ni-d and Y-d states donate mainly to the conduction and valence bands while the p-states of Sb, As and P contributes minorly to both bands. The optical property analysis unveils that these materials are optically active and appropriate for optoelectronic applications. The thermoelectric characteristics of the considered materials were analyzed and their figure of merit and power factors at room temperature and higher temperatures signals their suitability in thermoelectric device applications.

采用密度泛函理论(DFT)研究了NiYX (X = P, As, X = P)的结构、弹性、热电、光学和电子响应。半赫斯勒合金。通过PBE -广义梯度近似(GGA)框架对结构进行优化。这三个化合物的生成能为负,表明可能是实验合成。声子和弹性性能评估表明,所有材料都具有动态和机械稳定性,本质上是脆性的。NiYP、NiYAs和NiYSb在GGA-PBE和改进的Becke-Johnson (mBJ)近似下均显示了间接带隙。估计态密度(DOS)表明Ni-d和Y-d态主要贡献于导价带,而Sb、As和P的P态对这两个带都有少量贡献。光学性质分析表明,这些材料具有光学活性,适合光电应用。分析了所考虑材料的热电特性,并分析了其在室温和高温下的优值和功率因数,表明了其在热电器件应用中的适用性。
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引用次数: 0
Hydrothermal Synthesis and Microstructural Control of SnO₂ Nanoparticles Through Precursor and Solvent Variation 水热合成纳米SnO - 2及其前驱体和溶剂变化的微观结构控制
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-11-24 DOI: 10.1007/s10948-025-07091-7
Lalita Deshmukh, S. L. Kadam

Tin oxide (SnO2) nanoparticles were synthesized using a hydrothermal method. In this study, we used two different methodologies. The concentration and medium variation technique was utilized to precisely manipulate morphology and microstructure. The concentration of the Tin precursor (SnCl2) was systematically increased from 0.08 M to 0.14 M in increments of 0.02 M, while the ethanol content in a 36 ml bath volume was adjusted across particular quantities (0, 8, 18, 24, and 36 ml). Structural investigation utilizing the Scherrer, Halder-Wagner, and Size-Strain plot methods found that the crystallite size dependence was non-linear with the precursor concentration, peaking at 0.1 M and reaching a maximum value of around 14.7 nm. Similarly, during solvent variation, the highest crystallite size was seen when the ethanol content in the aqueous bath reached 18 ml, with subsequent increases up to 36 ml resulting in a decrease in size. Microstrain, on the other hand, fluctuated very slightly when the concentration of the Sn precursor was changed, but increased steadily as the ethanol content increased. Furthermore, this tuning successfully engineered the morphology, transforming the irregularly shaped, globular agglomerations observed at lower concentrations into structures resembling nanoneedles; these nanoneedles, with a length of around 150 nm, were easily visible when the ethanol concentration reached 36 ml. Furthermore, this work lays the groundwork for future uses, such as gas detection and other optoelectronic applications.

采用水热法制备了氧化锡纳米颗粒。在这项研究中,我们使用了两种不同的方法。利用浓度和介质变化技术对其形貌和微观结构进行了精确处理。锡前驱体(SnCl2)的浓度以0.02 M的增量从0.08 M系统地增加到0.14 M,而在36 ml浴体积中乙醇的含量在特定量(0,8,18,24和36 ml)之间进行调整。利用Scherrer、Halder-Wagner和尺寸-应变图方法进行的结构研究发现,晶体尺寸与前驱体浓度呈非线性关系,在0.1 M处达到峰值,在14.7 nm左右达到最大值。同样,在溶剂变化过程中,当水溶液中乙醇含量达到18 ml时,晶体尺寸最大,随后增加到36 ml,导致晶体尺寸减小。微菌株在Sn前驱体浓度变化时波动很小,但随着乙醇含量的增加而稳定上升。此外,这种调整成功地设计了形态,将低浓度下观察到的不规则形状的球状团块转化为类似纳米针的结构;当乙醇浓度达到36毫升时,这些长度约为150纳米的纳米针很容易被看到。此外,这项工作为未来的应用奠定了基础,例如气体检测和其他光电应用。
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引用次数: 0
Pressure-Driven Transitions in CoFeMnAl and CoFeMnGe Quaternary Heusler Alloys: a DFT Perspective 普通和普通四元赫斯勒合金的压力驱动转变:DFT视角
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-11-24 DOI: 10.1007/s10948-025-07089-1
Jing Wu, Qu Yanan, Wen-Juan Dai, Zhe Lin, Iltaf Muhammad, Ming-An Fu, Naeem Ullah, Muhammad Mushtaq, Norah Algethami

The quaternary Heusler alloys CoFeMnAl and CoFeMnGe have been thoroughly investigated using density functional theory to investigate their structural, electronic, magnetic, and mechanical properties. The results show that both materials are nearly half-metallic at equilibrium conditions, which evolve into pronounced half-metallic behavior under hydrostatic pressure. Specifically, CoFeMnAl transitions from metallic to half-metallic about 8 GPa, while CoFeMnGe does the same around 23 GPa. With increased pressure, the upper bands in the spin-down channel move deeper below the Fermi level, indicating the gradual opening of a half-metallic gap. Despite these modifications, the total magnetic moment stays steady at around 3 µB for CoFeMnAl and 4 µB for CoFeMnGe. Furthermore, mechanical stability is maintained at up to 12 GPa for CoFeMnAl and 30 GPa for CoFeMnGe, highlighting their promise for pressure-tolerant spintronic device applications.

利用密度泛函理论研究了四元Heusler合金comfemnal和comfemnge的结构、电子、磁性和力学性能。结果表明,两种材料在平衡状态下均为近半金属,在静水压力作用下均表现出明显的半金属性质。具体来说,comfemnal从金属到半金属的转变约为8 GPa,而comfemnge的转变约为23 GPa。随着压力的增加,自旋向下通道中的上带移动到费米能级以下更深的地方,表明半金属间隙逐渐打开。尽管进行了这些修改,但comfemnge的总磁矩稳定在3µB左右,comfemnge的总磁矩稳定在4µB左右。此外,comfemnal的机械稳定性保持在12 GPa, comfemnge的机械稳定性保持在30 GPa,这突出了它们在耐压自旋电子器件应用中的前景。
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引用次数: 0
Mechanisms of Superconductivity and Inhomogeneous States in Metallic Hydrogen and Electron Systems with Attraction 具有吸引力的金属氢和电子系统的超导和非均匀态机制
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-11-24 DOI: 10.1007/s10948-025-07087-3
M. Yu. Kagan, A. V. Krasavin, R. Sh. Ikhsanov, E. A. Mazur, A. P. Menushenkov

In the Review we discuss anomalous aspects of superconductivity (SC) and normal state, as well as formation of inhomogeneous (droplet-like or cluster-like) states in electron systems with attraction. We consider both the models with the retardation (Eliashberg mechanism of SC for strong electron-phonon interaction in metallic hydrogen) and without retardation (but with local onsite attraction). We concentrate on the mechanism of the BCS-BEC crossover for the Hubbard model with local attraction and diagonal disorder for the two-dimensional films of the dirty metal. In 2D Hubbard model in the framework of the Bogoliubov-De Gennes (BdG) approximation for strong interaction and strong diagonal disorder at low electron densities the inhomogeneous states are realized in the system with the droplets of the order parameter in the matrix of unpaired states as well as the percolating insulator-superconductor phase transition when we increase electron density. We analyze also the model of the inhomogeneous space-separated Fermi-Bose mixture for the bismuth oxides BaKBiO, which contains the paired clusters of bosonic states as well as unpaired fermionic clusters. This model explains the unconventional phase diagram of the system containing the anomalous phases of bosonic insulator, bosonic semiconductor and bosonic metal. Superconductivity is realized in this system due to local pairs tunneling from one bosonic cluster to the neighboring one via the fermionic barrier. For metallic hydrogen and metallic hydrides, we calculate the critical temperature and discuss important possibility for practical applications how to increase the temperature by decreasing pressure in the framework of the generalized Eliashberg approach. We advocate also interesting analogies with the quantum (vortex) crystal for long-living low-dimensional metastable phases of metallic hydrogen including filamentous phase with proton chains embedded in 3D electron Fermi liquid and planar phase with proton plains. We formulate the concept of two Bose-condensates in SC electron and superfluid (SF) ion subsystems and provide the estimate for the lifetime of the long-living metastable phases at normal pressure. The estimate is connected with the formation and growth of the critical seeds of the new (molecular) phase in the process of quantum under-barrier tunneling.

在这篇综述中,我们讨论了超导(SC)和正常状态的反常方面,以及在有吸引力的电子系统中不均匀(液滴状或团簇状)态的形成。我们考虑了两种模型,有延迟(金属氢中强电子-声子相互作用的SC的Eliashberg机制)和没有延迟(但有局部现场吸引力)。本文研究了含局部吸引和对角线无序的Hubbard模型中BCS-BEC交叉的机理。在低电子密度强相互作用和强对角无序的Bogoliubov-De Gennes (BdG)近似框架下的二维Hubbard模型中,随着电子密度的增加,系统的非均匀态被实现,序参量的液滴在未配对的态矩阵中,以及渗透绝缘体-超导体相变。我们还分析了含成对玻色子团簇和非成对费米-玻色子团簇的铋氧化物BaKBiO的非均匀空间分离费米-玻色混合物模型。该模型解释了包含玻色子绝缘体、玻色子半导体和玻色子金属的反常相系统的非常规相图。由于局部对通过费米子势垒从一个玻色子簇隧穿到邻近的玻色子簇,在该系统中实现了超导性。对于金属氢和金属氢化物,我们计算了临界温度,并讨论了如何在广义Eliashberg方法的框架下通过降压来提高温度的重要实际应用可能性。我们还提倡将金属氢的长寿命低维亚稳相与量子(涡旋)晶体进行有趣的类比,包括在三维电子费米液体中嵌入质子链的丝状相和质子平原的平面相。我们在SC电子和超流体(SF)离子子系统中提出了两种玻色凝聚物的概念,并提供了常压下长寿命亚稳相的寿命估计。这一估计与量子势垒下隧穿过程中新(分子)相临界种子的形成和生长有关。
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引用次数: 0
Synthesis, Structural and Multiferroic Properties of Yttrium-Titanium co-substitution BiFeO3 Ceramics 钇钛共取代BiFeO3陶瓷的合成、结构及多铁性能
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-11-22 DOI: 10.1007/s10948-025-07082-8
Vikash Singh, Subhash Sharma, Pawan Kumar

The solid-state approach was successfully used to develop Bi1 − xYₓFe1 − xTiₓO₃ ceramics with doping concentrations up to x = 0.24. Rietveld refinement of the XRD data showed a structural phase transition from the rhombohedral R3c phase (for x ≤ 0.16) to an orthorhombic Pnma phase (for x = 0.24), indicating doping-induced structural distortion. X-ray diffraction (XRD) patterns verified the formation of a single-phase structure across all samples. Temperature-dependent dielectric result showed abnormalities at around 375 °C. Magnetic transitions are indicated by a high-temperature anomaly close to 370 °C that is ascribed to the Néel temperature (TN). Dielectric properties improved with co-doping confirm from ferroelectric response. Magnetization measurements (M–H loops) showed magnetization increases with increasing x, likely due to the partial suppression of the Fe–O–Fe spin cycloid by Ti doping, which enhances weak ferromagnetism. FT-IR spectroscopy revealed a broad absorption band one at 554 cm− 1 and other 430 cm− 1, which became sharper with increasing x, indicating changes in Fe–O vibrational modes due to doping. FT-IR spectra display broad absorption bands attributed to vibrations of Fe-O and Bi-O in the FeO6 octahedral within the doped ceramics. Optical absorption spectra showed light absorption between 300 nm and 700 nm, corresponding to an optical band gap within the visible range, making these materials potentially suitable for photovoltaic or optoelectronic applications.

固体方法成功地用于制备Bi1−xYₓFe1−xTiₓO₃陶瓷,掺杂浓度高达x = 0.24。XRD数据的Rietveld细化表明,结构相从菱形R3c相(x≤0.16)转变为正交Pnma相(x = 0.24),表明掺杂引起了结构畸变。x射线衍射(XRD)模式证实了所有样品中单相结构的形成。温度相关介电结果在375℃左右出现异常。磁跃迁是由一个接近370°C的高温异常所指示的,该异常归因于nsamel温度(TN)。铁电响应证实共掺杂改善了介电性能。磁化测量(M-H环)表明,磁化强度随x的增加而增加,这可能是由于Ti掺杂部分抑制了Fe-O-Fe自旋摆线,增强了弱铁磁性。FT-IR光谱显示,Fe-O在554 cm−1和430 cm−1处有较宽的吸收带,随着x的增加,吸收带变得更清晰,表明掺杂导致Fe-O振动模式的变化。FT-IR光谱显示出较宽的吸收带,这是由于掺杂陶瓷中FeO6八面体中Fe-O和Bi-O的振动所致。光吸收光谱显示在300 nm和700 nm之间的光吸收,对应于可见光范围内的光学带隙,使这些材料潜在地适合光伏或光电应用。
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引用次数: 0
Influence of Y3+ and Cr3+ Co-doping on the Structural, Vibrational, Elastic, Morphology and Magnetic Properties of Cobalt Ferrite Nanoparticles Y3+和Cr3+共掺杂对钴铁氧体纳米粒子结构、振动、弹性、形貌和磁性能的影响
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-11-21 DOI: 10.1007/s10948-025-07081-9
Sudarshan Gawali, Yogesh P. Ubale, Subhash M. wani, Smita More, K. M. Jadhav

The present study investigates the effect of Y3+ and Cr3+ co-doping on the crystal structure, vibrational, elastic, morphological and magnetic properties of CoFe2−xYx/2Crx/2O4 (x = 0.00, 0.02, 0.04, 0.06, 0.08, 0.10.) nanoparticles synthesized via cost-effective sol-gel auto-combustion method ensuring high purity. The nanoparticles were synthesized in nano-sized dimension using sol-gel auto-combustion method. All the synthesized nanoparticles show single phase nature associated with cubic spinel structure which was well supported by Rietveld analysis. The Rietveld refinements exhibited a better goodness of fit (χ2) between 2.54 and 2.64. The lattice constant decreases from 8.387 Å to 8.380 Å on doping Y3+ and Cr3+ ions. The crystallite size obtained from Scherrer’s equation is in the range of 23 nm to 18 nm. Cation distribution obtained from XRD method and Rietveld method suggests occupancy of Y3+, Cr3+, Co2+ ions at octahedral [B] site while Fe3+ ions get distributed over tetrahedral (A) and octahedral [B] sites. FTIR spectra show the absorption bands near 400 cm− 1 to 550 cm− 1 characterizing the spinel nature. The vibrational and mechanical properties like Debye temperature, stiffness constant, Young’s modulus, bulk modulus, modulus of rigidity increases marginally on doping of Y3+ and Cr3+ ions. Raman spectra characterizes the formation of spinel ferrite structure. The surface morphology was viewed through Scanning Electron Microscopy (SEM) technique which show dense morphology with grain size in the range of 21 nm to 25 nm. The saturation magnetization (Ms) linked with the A-B superexchange interaction decreased with Y3+ and Cr3+ ions. The coercivity (Hc) initially increases and then decreases with Y3+ and Cr3+ ions within the doping level of x = 0.00 to 0.10.

本研究考察了Y3+和Cr3+共掺杂对CoFe2−xYx/2Crx/2O4 (x = 0.00, 0.02, 0.04, 0.06, 0.08, 0.10)纳米粒子晶体结构、振动、弹性、形貌和磁性能的影响。采用溶胶-凝胶自燃烧法合成了纳米尺寸的纳米颗粒。所有合成的纳米颗粒均表现为单相,并伴有立方尖晶石结构,Rietveld分析结果支持了这一结果。Rietveld精密度在2.54 ~ 2.64之间具有较好的拟合优度(χ2)。掺杂Y3+和Cr3+后,晶格常数由8.387 Å降至8.380 Å。由Scherrer方程得到的晶体尺寸在23 ~ 18 nm之间。XRD法和Rietveld法得到的阳离子分布表明,Y3+、Cr3+、Co2+离子占据了八面体[B]位,而Fe3+离子则分布在四面体(A)和八面体[B]位。FTIR光谱显示在400 ~ 550 cm−1附近的吸收带表征尖晶石的性质。Y3+和Cr3+离子掺杂后,材料的振动和力学性能如德拜温度、刚度常数、杨氏模量、体积模量、刚度模量等均略有提高。拉曼光谱表征了尖晶石铁素体结构的形成。通过扫描电子显微镜(SEM)观察表面形貌,形貌致密,晶粒尺寸在21 ~ 25 nm之间。与A-B超交换相互作用相关的饱和磁化强度(Ms)随着Y3+和Cr3+离子的增加而降低。在掺杂水平x = 0.00 ~ 0.10范围内,随着Y3+和Cr3+离子的掺杂,矫顽力Hc先增大后减小。
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引用次数: 0
Prediction of Transverse Relaxivity of MnFe2O4 Nanoparticles as a Function of Their Sizes and Cation Distribution MnFe2O4纳米颗粒横向弛豫度随粒径和阳离子分布的预测
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-11-20 DOI: 10.1007/s10948-025-07079-3
Mohammed Benaissa, Ahmed Al Shami, Hicham Labrim

Manganese ferrite nanoparticles have attracted considerable interest in the field of magnetic resonance imaging as contrast agents due to their exceptional magnetic properties. Structural features, such as size polydispersity and random cation distribution, can vary simultaneously during the preparation of these nanoparticles, which significantly influences their magnetic properties and, consequently, their transverse relaxivity. The theoretical prediction of this influence therefore deserves special attention. In this context, molecular dynamics and density functional theory calculations were extensively used. Our simulation results showed that the smaller the nanoparticle size, the higher the surface area to volume ratio. However, the variation of this ratio leads to heterogeneity of the crystal lattice constant across the nanoparticle. This, combined with the random distribution of cations, leads to variations in magnetization, and consequently, in transverse relaxivity. More interestingly, transverse relaxivity was found to increase with size, and beyond 10 nm, a notable dependence on cation distribution appeared. The lower the degree of inversion, the higher the relaxivity. Such a critical size is actually smaller than those of conventional ferrite-based contrast agents. Our study therefore has the merit of guiding the experimental operator in order to better predict the evolution of relaxivity as a function of the size and distribution of cations, which opens the way to better control of the effectiveness of ferrite manganese-based contrast agents.

锰铁氧体纳米颗粒由于其特殊的磁性而在磁共振成像领域引起了相当大的兴趣。在制备这些纳米颗粒的过程中,结构特征,如尺寸多分散性和随机阳离子分布可以同时发生变化,这显著影响了它们的磁性能,从而影响了它们的横向弛豫度。因此,对这种影响的理论预测值得特别注意。在这种情况下,分子动力学和密度泛函理论计算被广泛使用。我们的模拟结果表明,纳米颗粒尺寸越小,表面积体积比越高。然而,这一比率的变化导致晶格常数在纳米颗粒上的不均匀性。这与阳离子的随机分布相结合,导致磁化强度的变化,从而导致横向弛豫度的变化。更有趣的是,横向弛豫度随着尺寸的增加而增加,并且在10 nm以上,与阳离子分布出现了显著的依赖关系。反转度越低,弛豫度越高。这样的临界尺寸实际上比传统的铁氧体造影剂要小。因此,我们的研究具有指导实验操作员的优点,以便更好地预测弛豫度随阳离子大小和分布的变化,从而为更好地控制铁氧体锰基造影剂的有效性开辟了道路。
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Journal of Superconductivity and Novel Magnetism
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