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Critical Behavior and Landau Theory in Pr0.55Sr0.45-xNaxMnO3 Manganites Pr0.55Sr0.45-xNaxMnO3锰矿石的临界行为及朗道理论
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-09-20 DOI: 10.1007/s10948-025-07055-x
W. Mabrouki, A. Krichene, W. Boujelben

In this work, we investigated the critical behavior and magnetocaloric effect of Pr0.55Sr0.45-xNaxMnO3 manganites (x = 0, 0.05 and 0.1) by using critical exponent analysis and Landau theory. The study revealed that the mean-field, 3D-Heisenberg and 3D-XY models are the best for describing the magnetic interactions for x = 0, 0.05 and 0.1 samples, respectively. With increasing sodium content, the magnetic interactions display a striking change from long-range to short-range interactions, which may be ascribed to an increase in Mn4+ ions concentration and magnetocrystalline anisotropy. Using Landau theory, we have confirmed that the magnetic transition around TC is of second-order. An agreement was found between the magnetic entropy change values estimated by Landau theory and those obtained using Maxwell relation for a magnetic field equal to 2 T. This confirms the validity of Landau theory to estimate the magnetocaloric effect of Pr0.55Sr0.45-xNaxMnO3 samples. The small deviation obtained for our samples below TC can be attributed to the existence of magnetic disorder in the ferromagnetic phase.

本文采用临界指数分析和朗道理论研究了Pr0.55Sr0.45-xNaxMnO3锰矿石(x = 0,0.05和0.1)的临界行为和磁热效应。研究表明,平均场模型、3D-Heisenberg模型和3D-XY模型分别最适合描述x = 0、0.05和0.1样品的磁相互作用。随着钠含量的增加,磁性相互作用呈现出从远程相互作用到短程相互作用的显著变化,这可能归因于Mn4+离子浓度的增加和磁晶各向异性的增加。利用朗道理论,我们证实了TC周围的磁跃迁是二阶的。在2 t磁场下,用朗道理论估计的磁熵变值与用麦克斯韦关系计算的结果吻合,证实了朗道理论估计Pr0.55Sr0.45-xNaxMnO3样品磁热效应的有效性。我们的样品在TC以下获得的小偏差可以归因于铁磁相中存在磁性紊乱。
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引用次数: 0
Thermally Engineered NiFe2O4 Nanoparticles via Controlled Decomposition: A High-Performance Candidate for Magnetic Hyperthermia Applications-Based Cancer Therapy 通过控制分解的热工程NiFe2O4纳米颗粒:磁性热疗应用为基础的癌症治疗的高性能候选物
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-09-19 DOI: 10.1007/s10948-025-07049-9
Moatasem Oudah AL-Sawafi, Nadir M. Nanakali, Ali Abbasi, Mohammad Waleed M. Sadaka, Sattar H. Abed, Shaymaa Awad kadhim, Masoomeh Sadat Fini, Kamran Heydaryan

Magnetic hyperthermia therapy represents a cutting-edge oncological treatment that harnesses the localized heating of magnetic nanoparticles (MNPs) under an alternating magnetic field (AMF). In this study, monodisperse nickel ferrite (NiFe2O4) nanoparticles were synthesized via a controlled thermal decomposition strategy to achieve optimized magnetic characteristics suitable for biomedical hyperthermia. The synthesis conditions were systematically tuned using 7.5 mmol of oleylamine and oleic acid as surfactants, yielding highly uniform nanoparticles with enhanced superparamagnetic properties. Structural and morphological characterization using X-ray diffraction (XRD) and field emission scanning electron microscopy (FESEM) confirmed the formation of a pure spinel phase with narrow size distribution, while magnetic measurements via vibrating sample magnetometry (VSM) revealed a high saturation magnetization of 29.1 emu/g and low coercivity of 58.3 Oe. Notably, the obtained SLP value of 85.3 W/g under 400 Oe and 400 kHz confirms the heating capability of the nanoparticles for magnetic hyperthermia applications. These findings establish thermally tailored NiFe2O4 nanoparticles as promising candidates for advanced magnetically driven therapeutic platforms.

磁热疗是一种利用交变磁场(AMF)下磁性纳米颗粒(MNPs)局部加热的前沿肿瘤治疗方法。在本研究中,通过受控热分解策略合成了单分散的镍铁氧体(NiFe2O4)纳米颗粒,以获得适合生物医学热疗的优化磁特性。以7.5 mmol的油胺和油酸为表面活性剂,系统地调整了合成条件,得到了高度均匀的纳米颗粒,具有增强的超顺磁性。利用x射线衍射(XRD)和场发射扫描电镜(FESEM)对其进行了结构和形态表征,证实形成了一种纯尖晶石相,尺寸分布窄;通过振动样品磁强计(VSM)对其进行了磁性测量,发现其饱和磁化强度为29.1 emu/g,矫顽力为58.3 Oe。值得注意的是,在400 Oe和400 kHz下获得的SLP值为85.3 W/g,证实了纳米颗粒在磁热疗应用中的加热能力。这些发现确立了热定制NiFe2O4纳米颗粒作为先进磁驱动治疗平台的有希望的候选者。
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引用次数: 0
Magnetocaloric Effect and Critical Magnetic Behavior in La0.8 Na0.2 Mn1–x GaxO3 (x = 0, 0.025) Perovskite Manganite La0.8 Na0.2 Mn1-x GaxO3 (x = 0,0.025)钙钛矿锰矿的磁热效应和临界磁行为
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-09-18 DOI: 10.1007/s10948-025-07053-z
M. R. Laouyenne, Mohamed Baazaoui, Fatma Aouaini, Beriham Basha, Kholoud Saad Al-mugren

In this work, we investigated the XRD patterns, magnetic measurements, and critical phenomena of La0.8 Na0.2 Mn1–x GaxO3 (x = 0, 0.025). The samples crystallize in the rhombohedral structure with R-3C symmetry. Magnetic data show that the compounds undergo a ferromagnetic-paramagnetic phase transition around the Curie temperature (TC). We observed that TC decreases from 297 to 290 K with 0.025 of Ga doping. Additionally, the magnetic entropy change (ΔSM) reaches its highest values around TC during the order-disorder transition. At a Magnetic field of 5 T, −ΔSM is 4.5 J·kg−1·K−1 for the parent compound and 4.3 J·kg−1·K−1 the doped sample. However, the relative cooling power (RCP) increases with the Ga doping, with RCP values of 279 J·kg−1 and 299 J·kg−1 for x = 0 and 0.025 respectively. We confirmed that both materials undergo a second-order magnetic phase transition based on the universal master curve and the Banerjee criteria. From the critical behavior analysis, we found that the samples conform well to the mean-field model with (β = 0.49 and 0.48, γ = 1 and 0.95; δ equal to 2.87 and 3.10 for x = 0 and 0.025, respectively).

在这项工作中,我们研究了La0.8 Na0.2 Mn1-x GaxO3 (x = 0,0.025)的XRD图,磁测量和临界现象。样品呈R-3C对称菱形结晶。磁性数据表明,化合物在居里温度(TC)附近发生铁磁-顺磁相变。我们观察到,当Ga掺杂量为0.025时,TC从297 K下降到290 K。此外,在有序-无序转变过程中,磁熵变化(ΔSM)在TC附近达到最大值。在5t磁场下,母体化合物的−ΔSM为4.5 J·kg−1·K−1,掺杂样品的−ΔSM为4.3 J·kg−1·K−1。相对冷却功率(RCP)随着Ga掺杂的增加而增加,x = 0和0.025时的RCP分别为279 J·kg - 1和299 J·kg - 1。根据通用主曲线和Banerjee准则,我们证实了这两种材料都经历了二阶磁相变。从临界行为分析中,我们发现样品符合平均场模型(β = 0.49和0.48,γ = 1和0.95;δ分别为2.87和3.10,分别为x = 0和0.025)。
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引用次数: 0
Impact of Mg2+ Ions Substitution on Structural Morphological and Electrical Impedance Study of Magnetic Ni0.6-xMgxCo0.4Fe2O4 (x = 0.1, 0.2, 0.3, 0.4, 0.5) Nanoferrites Mg2+离子取代对磁性Ni0.6-xMgxCo0.4Fe2O4 (x = 0.1, 0.2, 0.3, 0.4, 0.5)纳米铁素体结构、形态和电阻抗的影响
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-09-16 DOI: 10.1007/s10948-025-07042-2
Chandan U. Narayankar, Chnar H. Aziz, Hany Koheil, R. H. Patil, S. B. Patil, Ahmad Hosseini-Bandegharaei, Basem E. Keshta, Manikandan Ayyar, R. P. Patil, Lalitha Gnanasekaran, V. Mohanavel, M. Santhamoorthy, S. Santhoshkumar

Magnesium-doped nickel–cobalt ferrite in nanoscale form can be created using a sol–gel process. The crystallite diameters, varying from 42 to 73 nm, are confirmed by XRD examination. Ferrimagnetism, a form of magnetism in which the material’s magnetic moments align to produce a net magnetic field, is shown by synthesized ferrites. As the frequency rises, the ac resistivity changes in all the samples, showing a decreasing trend, which is typical of ferrites. These variations are explained by the electronic hopping between ferrous ↔ ferric ions and the concentration of ferrous ↔ ferricions on octahedral sites. An LCR-Q meter and a frequency function were used to examine the samples’ initial permeability. The actual part of early permeability was observed to rise. By taking into account both resistance (actual component) and reactance (imaginary part), a complex impedance analysis examines the resistance to alternating current (AC) flow in a circuit or material. The electrical characteristics and conduction processes of the material are revealed by this investigation, which is frequently carried out utilising sophisticated impedance studies.

纳米级掺镁镍钴铁氧体可以用溶胶-凝胶法制备。通过XRD检测证实了晶体直径在42 ~ 73 nm之间。铁磁性是一种磁性形式,其中材料的磁矩排列产生净磁场,由合成的铁氧体显示。随着频率的升高,所有样品的交流电阻率都呈下降趋势,这是铁氧体的典型特征。这些变化可以用亚铁↔铁离子之间的电子跳变和八面体上亚铁↔铁离子的浓度来解释。采用LCR-Q计和频率函数对样品的初始渗透率进行了测定。观察到早期渗透率的实际部分有所上升。通过考虑电阻(实际部分)和电抗(虚部),复杂阻抗分析检查电路或材料中交流电(AC)流动的电阻。该研究揭示了材料的电特性和传导过程,该研究经常利用复杂的阻抗研究进行。
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引用次数: 0
Structural, Electrical, Magnetic, and Electrochemical Properties of Mg0.5MnxZn0.5-xFe2O4 Nanoferrites Mg0.5MnxZn0.5-xFe2O4纳米铁素体的结构、电学、磁学和电化学性能
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-09-15 DOI: 10.1007/s10948-025-07045-z
Nancy, Preeti Thakur, Ritesh Verma, Rakesh Kumar, Yassine Slamani, Atul Thakur

Herein, manganese-doped magnesium zinc ferrite nanoparticles were synthesized using co-precipitation method. X-ray diffraction (XRD) analysis of the ferrite samples showed a pure spinel phase (Mg0.5MnxZn0.5-xFe2O4) with a cubic spinel structure where crystallite size was observed in the range of 13 to 18 nm, whereas the lattice parameter increased from 7.678 to 7.726 Å with an increase in Mn2+ ion concentration. The increase in crystallite size was coupled with a reduction in the lattice strain, which ranged from 0.020 to 0.007. FTIR studies showed that when Mn2+ ion doping increased, the band location in the high-frequency band region decreased from 565.182 to 418.779 cm−1. Five Raman active vibrational modes at 180–700 cm−1 were visible in the Raman spectra. With low coercivity, the nanoferrites displayed excellent magnetization values from 24.44 to 42.11 emu/g. A single semicircular arc in the Cole–Cole plot described grain dominance. According to the impedance spectrometry plot, composition x = 0.4 exhibited the highest ac conductivity, 0.000137 S/cm, at 10 MHz frequency, and the lowest tangent loss value, 0.553, at 1.12 MHz frequency for x = 0.0 composition. As the doping level increased, the ac conductivity increased as well. None of the samples exhibit Debye behavior, as indicated by the wide range of conductivity values. The substitution of manganese ions not only affected the structural characteristics of the nanoferrites but also significantly impacted their electrical conductivity from 0.34 × 10−4 to 1.3 × 10−4 S/cm. These changes made Mn-substituted Mg–Zn nanoferrites promising candidates for various applications in magnetic devices and energy storage systems.

本文采用共沉淀法合成了掺杂锰的镁锌铁氧体纳米颗粒。x射线衍射(XRD)分析表明,铁素体样品为纯尖晶石相(Mg0.5MnxZn0.5-xFe2O4),具有立方尖晶石结构,晶粒尺寸在13 ~ 18 nm范围内,晶格参数随着Mn2+浓度的增加从7.678增加到7.726 Å。晶粒尺寸的增大伴随着晶格应变的减小,其变化范围为0.020 ~ 0.007。FTIR研究表明,当Mn2+离子掺杂增加时,高频带区的能带位置从565.182 cm−1下降到418.779 cm−1。在180 ~ 700 cm−1的拉曼光谱中可见5种拉曼主动振动模式。纳米铁素体具有较低的矫顽力,磁化强度在24.44 ~ 42.11 emu/g之间。Cole-Cole图中的单个半圆弧描述了晶粒优势。阻抗谱图显示,x = 0.4的组合物在10 MHz频率下的交流电导率最高,为0.000137 S/cm; x = 0.0的组合物在1.12 MHz频率下的切线损耗值最低,为0.553。随着掺杂水平的增加,交流电导率也随之增加。没有样品表现出德拜行为,正如电导率值的大范围所表明的那样。锰离子的取代不仅影响了纳米铁素体的结构特征,而且显著影响了其电导率,从0.34 × 10−4 S/cm提高到1.3 × 10−4 S/cm。这些变化使得mn取代Mg-Zn纳米铁氧体在磁性器件和储能系统中的各种应用前景广阔。
{"title":"Structural, Electrical, Magnetic, and Electrochemical Properties of Mg0.5MnxZn0.5-xFe2O4 Nanoferrites","authors":"Nancy,&nbsp;Preeti Thakur,&nbsp;Ritesh Verma,&nbsp;Rakesh Kumar,&nbsp;Yassine Slamani,&nbsp;Atul Thakur","doi":"10.1007/s10948-025-07045-z","DOIUrl":"10.1007/s10948-025-07045-z","url":null,"abstract":"<div><p>Herein, manganese-doped magnesium zinc ferrite nanoparticles were synthesized using co-precipitation method. X-ray diffraction (XRD) analysis of the ferrite samples showed a pure spinel phase (Mg<sub>0.5</sub>Mn<sub>x</sub>Zn<sub>0.5-x</sub>Fe<sub>2</sub>O<sub>4</sub>) with a cubic spinel structure where crystallite size was observed in the range of 13 to 18 nm, whereas the lattice parameter increased from 7.678 to 7.726 Å with an increase in Mn<sup>2+</sup> ion concentration. The increase in crystallite size was coupled with a reduction in the lattice strain, which ranged from 0.020 to 0.007. FTIR studies showed that when Mn<sup>2+</sup> ion doping increased, the band location in the high-frequency band region decreased from 565.182 to 418.779 cm<sup>−1</sup>. Five Raman active vibrational modes at 180–700 cm<sup>−1</sup> were visible in the Raman spectra. With low coercivity, the nanoferrites displayed excellent magnetization values from 24.44 to 42.11 emu/g. A single semicircular arc in the Cole–Cole plot described grain dominance. According to the impedance spectrometry plot, composition <i>x</i> = 0.4 exhibited the highest ac conductivity, 0.000137 S/cm, at 10 MHz frequency, and the lowest tangent loss value, 0.553, at 1.12 MHz frequency for <i>x</i> = 0.0 composition. As the doping level increased, the ac conductivity increased as well. None of the samples exhibit Debye behavior, as indicated by the wide range of conductivity values. The substitution of manganese ions not only affected the structural characteristics of the nanoferrites but also significantly impacted their electrical conductivity from 0.34 × 10<sup>−4</sup> to 1.3 × 10<sup>−4</sup> S/cm. These changes made Mn-substituted Mg–Zn nanoferrites promising candidates for various applications in magnetic devices and energy storage systems.</p></div>","PeriodicalId":669,"journal":{"name":"Journal of Superconductivity and Novel Magnetism","volume":"38 5","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145057672","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
Phase-Dependent Topological and Superconductivity Properties of Tantalum-Carbide Systems 碳化钽体系的相依赖拓扑和超导性
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-09-12 DOI: 10.1007/s10948-025-07046-y
Hichem Benaissa, Saleha Azzi, Abdelkader Menad, Mohamed Ferhat

The pursuit of viable superconducting and topological materials stands at the forefront of condensed matter physics, as these systems harbor a multitude of exotic quantum phenomena rooted in their distinctive electronic structures. In this study, we employ advanced first-principles density functional theory to systematically probe the topological and superconducting properties of hexagonal TaC and trigonal Ta2C. Our electronic structure calculations reveal that hexagonal TaC is a Wely semimetal witch hosts Weyl nodes and a nodal ring without spin–orbit coupling (SOC). Moreover, relativistic trigonal Ta₂C demonstrates a robust nontrivial topological phase characterized by a nonzero Z₂(1; 000) invariant. Phonon dispersion analyses confirm the dynamical stability of both phases, with superconducting critical temperatures Tc of 17.33 K for hexagonal TaC and 1.37 K for trigonal Ta₂C. The enhanced superconductivity in hexagonal TaC stems from the strong Bardeen-Cooper-Schrieffer electron pairing mediated by Ta-d electrons and significant contributions from both Ta-acoustic and C-optic phonon modes. In contrast, the markedly lower Tc of trigonal Ta2C, approximately an order of magnitude less than its hexagonal counterpart and slightly below the experimental measurement of 4.1 K, is attributable to weaker electron–phonon coupling and a diminished density of states at the Fermi level.

追求可行的超导和拓扑材料站在凝聚态物理的前沿,因为这些系统包含了许多植根于其独特电子结构的奇异量子现象。在这项研究中,我们采用先进的第一性原理密度泛函理论系统地探讨了六边形TaC和三角形Ta2C的拓扑和超导性质。我们的电子结构计算表明,六边形TaC是一种包含Weyl节点和无自旋轨道耦合(SOC)的节点环的Wely半金属结构。此外,相对论三角Ta₂C证明了一个鲁棒的非平凡拓扑相,其特征是非零Z₂(1;000)不变量。声子色散分析证实了两相的动力学稳定性,六边形TaC的超导临界温度为17.33 K,三角形Ta₂C的超导临界温度为1.37 K。六方TaC的超导性增强源于Ta-d电子介导的强Bardeen-Cooper-Schrieffer电子对,以及Ta-acoustic和C-optic声子模式的显著贡献。相比之下,三角形Ta2C的Tc明显较低,大约比六边形Ta2C小一个数量级,略低于4.1 K的实验测量值,这是由于电子-声子耦合较弱和费米能级态密度降低所致。
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引用次数: 0
First-Principles Investigation of Pressure Effects on the Topological, Thermoelectric, and Superconducting Properties of HoAs and HoSb 压力对HoAs和HoSb拓扑、热电和超导性质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 : 2025-09-08 DOI: 10.1007/s10948-025-07041-3
Mahdi Abane, Mokhtar Elchikh, Soumia Bahlouli, Said Hiadsi

In this study, we conducted a comprehensive investigation of the structural, elastic, thermodynamic, electronic behavior, magnetism, thermoelectric performance, and superconducting properties of HoAs and HoSb alloys using density functional theory (DFT) within the full-potential linearized augmented plane wave (FP-LAPW) method in the WIEN2k code. Due to the presence of heavy elements, spin–orbit coupling (SOC) effects were explicitly incorporated into all computations. Our findings reveal that the antiferromagnetic type-III phase is the most stable magnetic configuration for both compounds. Through full analysis, we demonstrate that HoAs and HoSb exhibit promising properties suitable for various technological applications. Moreover, we highlight a significant influence of hydrostatic pressure on the topological properties, which induces a phase transition from trivial to nontrivial semimetal for both compounds. Pressure also enhances their superconducting properties, increasing the critical temperature Tc from 1.5 K to 2.62 K and from 1.23 K to 2.53 K for HoAs and HoSb, respectively.

在这项研究中,我们利用密度泛函理论(DFT)在WIEN2k代码的全势线性化增广平面波(FP-LAPW)方法中对HoAs和HoSb合金的结构、弹性、热力学、电子行为、磁性、热电性能和超导性能进行了全面的研究。由于重元素的存在,自旋轨道耦合(SOC)效应被明确地纳入所有的计算中。我们的研究结果表明,反铁磁iii型相是这两种化合物最稳定的磁构型。通过全面分析,我们证明了HoAs和HoSb具有适合各种技术应用的良好性能。此外,我们强调了静水压力对拓扑性质的显著影响,这导致了两种化合物从平凡到非平凡半金属的相变。压力也增强了它们的超导性能,HoAs和HoSb的临界温度Tc分别从1.5 K提高到2.62 K和1.23 K提高到2.53 K。
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引用次数: 0
Strange Changes in Weight of YBCO Occurring During its Hydration and Under the Influence of Alternating Magnetic Field 交变磁场作用下YBCO水化过程中重量的奇异变化
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-09-08 DOI: 10.1007/s10948-025-07043-1
A. V. Fetisov

Gas-tight containers with the crystal hydrate K2CO3·1.5H2O and powdered YBa2Cu3O6+δ (YBCO) exhibited a puzzling sharp loss of part of their weight during and after 0.5 h of exposure to a magnetic field with a frequency of 50 MHz. A dependence of the weight loss magnitude on the oxygen content in YBCO shows a significant dip in the region where oxygen orderings exist in the basal plane. The connection of the inexplicable weight changes with the structural features of YBCO is discussed.

含有晶体水合物K2CO3·1.5H2O和粉状YBa2Cu3O6+δ (YBCO)的气密容器在暴露于频率为50 MHz的磁场0.5 h后,其部分重量出现了令人惊讶的急剧损失。失重幅度与YBCO中氧含量的关系表明,在基面上氧有序存在的区域,失重幅度显著下降。讨论了难以解释的重量变化与YBCO结构特性的关系。
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引用次数: 0
Investigation of Structural, Electronic, Elastic and Thermodynamic Properties of AV2O4 (A = Cd, Mg, Zn) Spinel Compounds AV2O4 (A = Cd, Mg, Zn)尖晶石化合物的结构、电子、弹性和热力学性质研究
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-09-08 DOI: 10.1007/s10948-025-07044-0
M. A. Ghebouli, K. Bouferrache, B. Ghebouli, M. Fatmi, S. Alomairy, Faisal K. Alanazi

A comprehensive first-principles study of the structural, electronic, elastic, and thermodynamic properties of CdV₂O₄, MgV₂O₄, and ZnV₂O₄ spinel compounds has been performed using density functional theory (DFT) within the local density approximation (LDA). The calculations were carried out using the CASTEP Package. Our results show that all three compounds exhibit semiconducting behavior with complex electronic structures dominated by V 3d and O 2p states. The calculated lattice parameters demonstrate excellent agreement with experimental data, with deviations less than 3%. The bulk moduli follow the order ZnV₂O₄ (208.2 GPa) > MgV₂O₄ (174.2 GPa) > CdV₂O₄ (165.2 GPa), correlating inversely with the ionic radii of the A-site cations. Elastic properties analysis confirms mechanical stability for all compounds, with MgV₂O₄ showing the highest elastic anisotropy (A = 1.383). The pressure–volume relationships follow the Birch-Murnaghan equation of state, enabling accurate prediction of high-pressure behavior. Thermodynamic calculations reveal that heat capacities approach the classical Dulong-Petit limit at elevated temperatures, with Debye temperatures of 576.61 K, 615.04 K, and 716.91 K for CdV₂O₄, MgV₂O₄, and ZnV₂O₄, respectively. These findings provide fundamental insights into the structure–property relationships of vanadium-based spinel compounds for potential applications in electronic devices, high-pressure technologies, and thermal management systems.

利用密度泛函理论(DFT)在局域密度近似(LDA)下对CdV₂O₄、MgV₂O₄和ZnV₂O₄尖晶石化合物的结构、电子、弹性和热力学性质进行了全面的第一性原理研究。计算使用CASTEP软件包进行。我们的结果表明,这三种化合物都表现出半导体行为,具有以v3d和o2p态为主的复杂电子结构。计算得到的晶格参数与实验数据吻合良好,误差小于3%。体积模量为ZnV₂O₄(208.2 GPa) > MgV₂O₄(174.2 GPa) > CdV₂O₄(165.2 GPa),与a位阳离子的离子半径成反比。弹性性能分析证实了所有化合物的机械稳定性,其中MgV₂O₄具有最高的弹性各向异性(A = 1.383)。压力-体积关系遵循Birch-Murnaghan状态方程,能够准确预测高压行为。热力学计算表明,CdV₂O₄、MgV₂O₄和ZnV₂O₄在高温下的热容接近经典的dullong - petit极限,Debye温度分别为576.61 K、615.04 K和716.91 K。这些发现为钒基尖晶石化合物在电子器件、高压技术和热管理系统中的潜在应用提供了基本的见解。
{"title":"Investigation of Structural, Electronic, Elastic and Thermodynamic Properties of AV2O4 (A = Cd, Mg, Zn) Spinel Compounds","authors":"M. A. Ghebouli,&nbsp;K. Bouferrache,&nbsp;B. Ghebouli,&nbsp;M. Fatmi,&nbsp;S. Alomairy,&nbsp;Faisal K. Alanazi","doi":"10.1007/s10948-025-07044-0","DOIUrl":"10.1007/s10948-025-07044-0","url":null,"abstract":"<div><p>A comprehensive first-principles study of the structural, electronic, elastic, and thermodynamic properties of CdV₂O₄, MgV₂O₄, and ZnV₂O₄ spinel compounds has been performed using density functional theory (DFT) within the local density approximation (LDA). The calculations were carried out using the CASTEP Package. Our results show that all three compounds exhibit semiconducting behavior with complex electronic structures dominated by V 3d and O 2p states. The calculated lattice parameters demonstrate excellent agreement with experimental data, with deviations less than 3%. The bulk moduli follow the order ZnV₂O₄ (208.2 GPa) &gt; MgV₂O₄ (174.2 GPa) &gt; CdV₂O₄ (165.2 GPa), correlating inversely with the ionic radii of the A-site cations. Elastic properties analysis confirms mechanical stability for all compounds, with MgV₂O₄ showing the highest elastic anisotropy (A = 1.383). The pressure–volume relationships follow the Birch-Murnaghan equation of state, enabling accurate prediction of high-pressure behavior. Thermodynamic calculations reveal that heat capacities approach the classical Dulong-Petit limit at elevated temperatures, with Debye temperatures of 576.61 K, 615.04 K, and 716.91 K for CdV₂O₄, MgV₂O₄, and ZnV₂O₄, respectively. These findings provide fundamental insights into the structure–property relationships of vanadium-based spinel compounds for potential applications in electronic devices, high-pressure technologies, and thermal management systems.\u0000</p></div>","PeriodicalId":669,"journal":{"name":"Journal of Superconductivity and Novel Magnetism","volume":"38 5","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145007847","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
Magnetic Properties of Square–Hexagon-Octagon Bilayer Structure with RKKY Interactions: Monte Carlo Simulations 具有RKKY相互作用的方形-六边形-八边形双层结构的磁性:蒙特卡罗模拟
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-09-06 DOI: 10.1007/s10948-025-07040-4
I. Elhnaki, R. Masrour, T. Sahdane

This study investigates the magnetic characteristics of a mixed-spin model (σ = 2 and S = 3/2) residing on a specific geometric framework known as the square-hexagon-octagon. Leveraging Monte Carlo simulations, we scrutinize RKKY-type interactions, meticulously examining the ramifications of lattice vibrations, as well as exchanging coupling parameters contingent on time and temperature. Our investigations unearth magnetic phase transitions, encompassing magnetic spin reorientation and transitions from ferrimagnetic to paramagnetic states. Moreover, we dissect hysteresis loops, delineating their susceptibilities to non-magnetic layer thickness, exchange interactions, temperatures, and crystalline fields. These findings markedly enhance our comprehension of magnetic phenomena within intricate structural configurations.

本研究研究了一个混合自旋模型(σ = 2和S = 3/2)的磁特性,该模型驻留在一个特定的几何框架上,即六边形-八边形。利用蒙特卡罗模拟,我们仔细检查rkky型相互作用,仔细检查晶格振动的后果,以及根据时间和温度交换耦合参数。我们的研究揭示了磁相变,包括磁自旋重定向和从铁磁到顺磁状态的转变。此外,我们剖析了磁滞回线,描绘了它们对非磁层厚度、交换相互作用、温度和晶体场的敏感性。这些发现大大提高了我们对复杂结构结构中的磁现象的理解。
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Journal of Superconductivity and Novel Magnetism
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