Pub Date : 2026-05-28DOI: 10.1007/s10948-026-07198-5
Kajal A. Gurav, Sudarshan Gawali, Subhash M Wani, A. P. Keche, K. M. Jadhav
Here, we present the preparation of (NiFe2−xCrxO₄), with x = 0.0, 0.1, 0.2, 0.3 and 0.4 nanoparticles using a green synthesis method, employing the extract of Aegle marmelos (Bel leaves) as biogenic green fuel. The single-phase production having an FCC-type simple cubic spinel structure was verified by XRD analysis. The prepared nanoparticles exhibit crystallite sizes of 14 to 8 nm. The lattice constant (a) calculated from XRD data decreased from 8.346 Å to 8.307 Å. The formation of spherical grains with some agglomeration was observed through FE-SEM analysis. The surface area determined by BET analysis increases with Cr3+ content and ranges from 33.62 m2/g to 59.32 m2/g. The band gap energy calculated using the Tauc plot was in the range 1.57 eV-1.74 eV. Saturation magnetization decreases with Cr3+ content. The low coercivity values suggest the superparamagnetic nature of the prepared nanoparticles. No systematic dependence of antibacterial properties of the synthesized nanoparticles was found against Gram-positive (S. Aureus and B. Subtilis) and Gram-negative (E. coli, K. Pneumonia) bacteria for varying Cr3+ content. However, the sample with x = 0.2 exhibits enhanced antibacterial activity compared to the other compositions.
{"title":"Aegle Marmelos Mediated Green Synthesis of Chromium-doped Nickel Ferrite Nanoparticles for Antibacterial Activity","authors":"Kajal A. Gurav, Sudarshan Gawali, Subhash M Wani, A. P. Keche, K. M. Jadhav","doi":"10.1007/s10948-026-07198-5","DOIUrl":"10.1007/s10948-026-07198-5","url":null,"abstract":"<div><p>Here, we present the preparation of (NiFe<sub>2−x</sub>Cr<sub>x</sub>O₄), with x = 0.0, 0.1, 0.2, 0.3 and 0.4 nanoparticles using a green synthesis method, employing the extract of Aegle marmelos (Bel leaves<i>)</i> as biogenic green fuel. The single-phase production having an FCC-type simple cubic spinel structure was verified by XRD analysis. The prepared nanoparticles exhibit crystallite sizes of 14 to 8 nm. The lattice constant (a) calculated from XRD data decreased from 8.346 Å to 8.307 Å. The formation of spherical grains with some agglomeration was observed through FE-SEM analysis. The surface area determined by BET analysis increases with Cr<sup>3+</sup> content and ranges from 33.62 m<sup>2</sup>/g to 59.32 m<sup>2</sup>/g. The band gap energy calculated using the Tauc plot was in the range 1.57 eV-1.74 eV. Saturation magnetization decreases with Cr<sup>3+</sup> content. The low coercivity values suggest the superparamagnetic nature of the prepared nanoparticles. No systematic dependence of antibacterial properties of the synthesized nanoparticles was found against Gram-positive (S. Aureus and B. Subtilis) and Gram-negative (E. coli, K. Pneumonia) bacteria for varying Cr<sup>3+</sup> content. However, the sample with x = 0.2 exhibits enhanced antibacterial activity compared to the other compositions.</p></div>","PeriodicalId":669,"journal":{"name":"Journal of Superconductivity and Novel Magnetism","volume":"39 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148173589","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}
Pub Date : 2026-05-28DOI: 10.1007/s10948-026-07195-8
Fang Li, Xiaohua Tan, Hui Xu
The (Nd10.23Pr2.56Fe69.77Co11.63B5.81)100−xCux (x = 0–2.0) alloy ribbons were fabricated by melt-spinning technique at 15 m/s, and their hard magnetic performance and microstructure were systematically examined. The experimental results indicate that the intrinsic coercivity (Hci) initially increases significantly with minor Cu addition, followed by a gradual decrease at higher Cu contents, while both the remanence (Br) and maximum magnetic energy product ((BH)max) exhibit a declining trend. Notably, the x = 0.5 alloy achieves the highest intrinsic coercivity of 1260 kA/m, representing a 40.6% improvement compared to the Cu-free alloy. Cu addition results in a marked increase in the grain size. Transmission electron microscopy (TEM) analysis shows that a minor Cu addition has a dramatic effect on the average grain size, enlarging it from 19 ± 1 nm (x = 0) to 60 ± 1 nm (x = 0.5). The mechanism of coercivity improvement induced by Cu addition is discussed by the observed intergranular phase. A distinct ferromagnetic intergranular phase enriched in Nd, Pr, and Cu is observed in the x = 0.5 alloy. The ~ 8 nm-thick intergranular phase exceeds the ferromagnetic exchange interaction length (over 4.18 nm) between 2:14:1 grains, thereby weakening ferromagnetic exchange coupling interaction and enhancing coercivity.
{"title":"Influence of Cu Addition on Magnetic Properties and Microstructure of Melt-spun NdFeB Alloys","authors":"Fang Li, Xiaohua Tan, Hui Xu","doi":"10.1007/s10948-026-07195-8","DOIUrl":"10.1007/s10948-026-07195-8","url":null,"abstract":"<div><p>The (Nd<sub>10.23</sub>Pr<sub>2.56</sub>Fe<sub>69.77</sub>Co<sub>11.63</sub>B<sub>5.81</sub>)<sub>100−<i>x</i></sub>Cu<sub><i>x</i></sub> (<i>x</i> = 0–2.0) alloy ribbons were fabricated by melt-spinning technique at 15 m/s, and their hard magnetic performance and microstructure were systematically examined. The experimental results indicate that the intrinsic coercivity (<i>H</i><sub><i>ci</i></sub>) initially increases significantly with minor Cu addition, followed by a gradual decrease at higher Cu contents, while both the remanence (<i>B</i><sub><i>r</i></sub>) and maximum magnetic energy product ((<i>BH</i>)<sub>max</sub>) exhibit a declining trend. Notably, the <i>x</i> = 0.5 alloy achieves the highest intrinsic coercivity of 1260 kA/m, representing a 40.6% improvement compared to the Cu-free alloy. Cu addition results in a marked increase in the grain size. Transmission electron microscopy (TEM) analysis shows that a minor Cu addition has a dramatic effect on the average grain size, enlarging it from 19 ± 1 nm (<i>x</i> = 0) to 60 ± 1 nm (<i>x</i> = 0.5). The mechanism of coercivity improvement induced by Cu addition is discussed by the observed intergranular phase. A distinct ferromagnetic intergranular phase enriched in Nd, Pr, and Cu is observed in the <i>x</i> = 0.5 alloy. The ~ 8 nm-thick intergranular phase exceeds the ferromagnetic exchange interaction length (over 4.18 nm) between 2:14:1 grains, thereby weakening ferromagnetic exchange coupling interaction and enhancing coercivity.</p></div>","PeriodicalId":669,"journal":{"name":"Journal of Superconductivity and Novel Magnetism","volume":"39 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148173587","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}
Pub Date : 2026-05-27DOI: 10.1007/s10948-026-07194-9
Ganesh Pawar, Amitkumar Pandey, Sarang Joshi, J.P. Parvathy, N. S. Warade, P. B. Mane, Sher Singh Meena, Sudeep Tiwari, S. S. Prabhu
Sol-gel synthesized Zn0.1Co0.9Fe2O4 was characterized extensively for its structural, magnetic, and optical and dielectric properties in terahertz frequencies. X-ray diffractometry confirmed the pure cubic spinel phase (space group: Fd-3 m). Rietveld analysis in consonance with the room temperature 57Fe- Mössbauer data confirmed the inverse spinel structure. Field and temperature dependent magnetization revealed typical ferrimagnetic behaviour with a decent saturation magnetization of 88 emu/g. Terahertz time-domain spectrum in frequency range of 0.3–2.0 THz demonstrated a nearly constant refractive index ~ 2.95 and a low extinction coefficient, indicative of weak absorption and minimal dielectric loss. The real part of the complex dielectric permittivity exhibited remarkable stability (~ 8.94), while the imaginary part displayed negligible dispersion across the measured frequency range. These results demonstrate that low-level Zn substitution effectively tailors the electromagnetic response of cobalt ferrite, positioning Zn0.1Co0.9Fe2O4 as a promising candidate for high-frequency applications.
{"title":"Structural, Magnetic and Terahertz Optical and Dielectric Properties of Zn0.1Co0.9Fe2O4","authors":"Ganesh Pawar, Amitkumar Pandey, Sarang Joshi, J.P. Parvathy, N. S. Warade, P. B. Mane, Sher Singh Meena, Sudeep Tiwari, S. S. Prabhu","doi":"10.1007/s10948-026-07194-9","DOIUrl":"10.1007/s10948-026-07194-9","url":null,"abstract":"<div><p>Sol-gel synthesized Zn<sub>0.1</sub>Co<sub>0.9</sub>Fe<sub>2</sub>O<sub>4</sub> was characterized extensively for its structural, magnetic, and optical and dielectric properties in terahertz frequencies. X-ray diffractometry confirmed the pure cubic spinel phase (space group: Fd-3 m). Rietveld analysis in consonance with the room temperature <sup>57</sup>Fe- Mössbauer data confirmed the inverse spinel structure. Field and temperature dependent magnetization revealed typical ferrimagnetic behaviour with a decent saturation magnetization of 88 emu/g. Terahertz time-domain spectrum in frequency range of 0.3–2.0 THz demonstrated a nearly constant refractive index ~ 2.95 and a low extinction coefficient, indicative of weak absorption and minimal dielectric loss. The real part of the complex dielectric permittivity exhibited remarkable stability (~ 8.94), while the imaginary part displayed negligible dispersion across the measured frequency range. These results demonstrate that low-level Zn substitution effectively tailors the electromagnetic response of cobalt ferrite, positioning Zn<sub>0.1</sub>Co<sub>0.9</sub>Fe<sub>2</sub>O<sub>4</sub> as a promising candidate for high-frequency applications.</p></div>","PeriodicalId":669,"journal":{"name":"Journal of Superconductivity and Novel Magnetism","volume":"39 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148172928","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}
Pub Date : 2026-05-26DOI: 10.1007/s10948-026-07187-8
A. Et-Taleb, A. Samih, Salma Naimi, I. Merzouk, E. Salmani, Z. Fadil, Musarat Amina, Mohammad Ajmal Ali, Chaitany Jayprakash Raorane
Lead-based halide perovskites, despite their remarkable optoelectronic properties, suffer from significant drawbacks, including toxicity and environmental instability, which hinder large-scale deployment in clean energy technologies. To address these concerns, lead-free halide perovskites have emerged as sustainable alternatives, offering comparable performance with reduced ecological and health risks. In this work, we present a comprehensive investigation into the structural, electronic, elastic, optical, and photocatalytic properties of the lead-free halide perovskites KSiI3 and RbSiI3. The formability and mechanical stability of both compounds were confirmed via tolerance factor and elastic constants, while the AIMD simulations confirms the thermal stability of both materials at 300 K. HSE functional was used to accurately capture their electronic and optical characteristics. It is found that KSiI3 and RbSiI3 are direct band-gap semiconductors (1.44 eV, 1.47 eV), highlighting their potential for photovoltaic applications. Furthermore, the photocatalytic behavior was examined, highlighting the influence of pH on the valence and conduction band edges, confirming that both materials meet the energetic requirements for water-splitting reactions, thereby demonstrating their suitability for photocatalytic hydrogen production.
{"title":"Lead-Free Halide Perovskites KSiI3 and RbSiI3: First-Principles Insights into Structural Stability, Optoelectronic Properties, and Photocatalytic Water-Splitting Potential","authors":"A. Et-Taleb, A. Samih, Salma Naimi, I. Merzouk, E. Salmani, Z. Fadil, Musarat Amina, Mohammad Ajmal Ali, Chaitany Jayprakash Raorane","doi":"10.1007/s10948-026-07187-8","DOIUrl":"10.1007/s10948-026-07187-8","url":null,"abstract":"<div><p>Lead-based halide perovskites, despite their remarkable optoelectronic properties, suffer from significant drawbacks, including toxicity and environmental instability, which hinder large-scale deployment in clean energy technologies. To address these concerns, lead-free halide perovskites have emerged as sustainable alternatives, offering comparable performance with reduced ecological and health risks. In this work, we present a comprehensive investigation into the structural, electronic, elastic, optical, and photocatalytic properties of the lead-free halide perovskites KSiI<sub>3</sub> and RbSiI<sub>3</sub>. The formability and mechanical stability of both compounds were confirmed via tolerance factor and elastic constants, while the AIMD simulations confirms the thermal stability of both materials at 300 K. HSE functional was used to accurately capture their electronic and optical characteristics. It is found that KSiI<sub>3</sub> and RbSiI<sub>3</sub> are direct band-gap semiconductors (1.44 eV, 1.47 eV), highlighting their potential for photovoltaic applications. Furthermore, the photocatalytic behavior was examined, highlighting the influence of pH on the valence and conduction band edges, confirming that both materials meet the energetic requirements for water-splitting reactions, thereby demonstrating their suitability for photocatalytic hydrogen production.</p></div>","PeriodicalId":669,"journal":{"name":"Journal of Superconductivity and Novel Magnetism","volume":"39 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148010029","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}
Pub Date : 2026-05-23DOI: 10.1007/s10948-026-07188-7
Donglu Shi, David A. Cardwell
Magnetic flux density (B) is traditionally interpreted as a continuous field whose flux lines form closed loops, as prescribed by Maxwell’s equations. This description is well justified in macroscopic systems, where large ensembles of magnetic dipoles produce statistically smooth fields through spatial averaging. At the nanoscale, however, where only a limited number of dipoles may contribute, the conditions underlying this continuum interpretation become less clear. Here, we reexamine the meaning of magnetic flux density from a classical-statistical perspective, focusing on finite ensembles and isolated magnetic particles. We show that as the number of contributing dipoles decreases, ensemble averaging becomes insufficient to support a statistically stable, coarse-grained field description, even though the underlying electromagnetic fields remain well defined and fully consistent with Maxwell’s equations. In this regime, magnetic flux density retains its formal definition, but its interpretation as a robust macroscopic observable becomes strongly dependent on fluctuations and specific dipole configurations. This framework introduces a quantitative criterion based on a critical particle number and provides a consistent description of the transition from ensemble-averaged magnetostatics to discrete dipole behavior. The results clarify the limits of continuum field interpretations at the nanoscale and offer a unified perspective for understanding isolated nanoparticles, small dipole ensembles, and the emergence of classical magnetic behavior from discrete microscopic sources.
{"title":"Re-examining Magnetic Flux Density at the Nanoscale: A Statistical Perspective on Continuum and Discrete Regimes","authors":"Donglu Shi, David A. Cardwell","doi":"10.1007/s10948-026-07188-7","DOIUrl":"10.1007/s10948-026-07188-7","url":null,"abstract":"<div><p>Magnetic flux density (B) is traditionally interpreted as a continuous field whose flux lines form closed loops, as prescribed by Maxwell’s equations. This description is well justified in macroscopic systems, where large ensembles of magnetic dipoles produce statistically smooth fields through spatial averaging. At the nanoscale, however, where only a limited number of dipoles may contribute, the conditions underlying this continuum interpretation become less clear. Here, we reexamine the meaning of magnetic flux density from a classical-statistical perspective, focusing on finite ensembles and isolated magnetic particles. We show that as the number of contributing dipoles decreases, ensemble averaging becomes insufficient to support a statistically stable, coarse-grained field description, even though the underlying electromagnetic fields remain well defined and fully consistent with Maxwell’s equations. In this regime, magnetic flux density retains its formal definition, but its interpretation as a robust macroscopic observable becomes strongly dependent on fluctuations and specific dipole configurations. This framework introduces a quantitative criterion based on a critical particle number and provides a consistent description of the transition from ensemble-averaged magnetostatics to discrete dipole behavior. The results clarify the limits of continuum field interpretations at the nanoscale and offer a unified perspective for understanding isolated nanoparticles, small dipole ensembles, and the emergence of classical magnetic behavior from discrete microscopic sources.</p></div>","PeriodicalId":669,"journal":{"name":"Journal of Superconductivity and Novel Magnetism","volume":"39 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10948-026-07188-7.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148009669","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Magnetic materials with thermally enhanced saturation magnetization (MS) are very rare but critically important, as they help resist the thermal degradation of magnetic properties caused by the disruption of magnetic ordering at elevated temperatures. This paper summarizes magnetic materials that exhibit anomalous thermal enhancement of saturation magnetization. Particularly, a solid-state reaction method was developed for large scale synthesis of antiperovskite Mn4+xC, which is the latest system that exhibits thermal-enhanced magnetization. The neutron diffraction results indicate a ferrimagnetic structure of Mn4C, in which the face-centered Mn moments (~ 1.122(12)µB) vary little with temperature while the cornered Mn moment decreases from 3.227(15)µB at 10 K to 3.187(14)µB at 300 K, resulting in the increasing saturation magnetization with increasing temperature. A total energy calculation on the Mn4C unit cell suggests an easy axis of [111]. Our theoretical and neutron results agree satisfactorily with the measured magnetization of Mn4C samples. This work provides a more effective synthesis method of Mn4C, a better understanding to the origin of positive temperature coefficient of magnetization in Mn4C, and a method to control the dMS/dT of Mn4+xC.
{"title":"Large-Scale Synthesis and Origin of the Thermally Enhanced Saturation Magnetization of Antiperovskite Manganese Carbide Mn4C","authors":"Tingting Qi, Qiang Zhang, Yinghua Liang, Ping-Zhan Si, Jihoon Park, Zhong Zhang, Chul-Jin Choi, Qiong Wu","doi":"10.1007/s10948-026-07196-7","DOIUrl":"10.1007/s10948-026-07196-7","url":null,"abstract":"<div><p>Magnetic materials with thermally enhanced saturation magnetization (M<sub>S</sub>) are very rare but critically important, as they help resist the thermal degradation of magnetic properties caused by the disruption of magnetic ordering at elevated temperatures. This paper summarizes magnetic materials that exhibit anomalous thermal enhancement of saturation magnetization. Particularly, a solid-state reaction method was developed for large scale synthesis of antiperovskite Mn<sub>4+<i>x</i></sub>C, which is the latest system that exhibits thermal-enhanced magnetization. The neutron diffraction results indicate a ferrimagnetic structure of Mn<sub>4</sub>C, in which the face-centered Mn moments (~ 1.122(12)<i>µ</i><sub><i>B</i></sub>) vary little with temperature while the cornered Mn moment decreases from 3.227(15)<i>µ</i><sub><i>B</i></sub> at 10 K to 3.187(14)<i>µ</i><sub><i>B</i></sub> at 300 K, resulting in the increasing saturation magnetization with increasing temperature. A total energy calculation on the Mn<sub>4</sub>C unit cell suggests an easy axis of [111]. Our theoretical and neutron results agree satisfactorily with the measured magnetization of Mn<sub>4</sub>C samples. This work provides a more effective synthesis method of Mn<sub>4</sub>C, a better understanding to the origin of positive temperature coefficient of magnetization in Mn<sub>4</sub>C, and a method to control the <i>d</i>M<sub>S</sub>/<i>d</i>T of Mn<sub>4+<i>x</i></sub>C.</p></div>","PeriodicalId":669,"journal":{"name":"Journal of Superconductivity and Novel Magnetism","volume":"39 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148009665","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}
Pub Date : 2026-05-19DOI: 10.1007/s10948-026-07189-6
Nelson O. Nenuwe, Oghogho W. Omagbemi
This study presents a comprehensive computational investigation of the structural, electronic, optical, and thermoelectric properties of PtTaAl half-Heusler compound for potential clean energy applications. Using density functional theory (DFT) within the WIEN2k computational framework, supported by the PBE-GGA and mBJ exchange–correlation approximations, the structural stability of PtTaAl was examined across α, β, and γ atomic configurations. Volume optimization and formation-energy analysis reveal that the γ-phase is the most thermodynamically stable configuration, exhibiting negative formation energy that confirms the feasibility of experimental synthesis. Electronic band structure calculations show that PtTaAl behaves like a direct-band-gap semiconductor with a band gap of 0.60 eV (PBE-GGA) and 0.71 eV (mBJ). Density of states analysis further indicates that the d-states of Pt atoms dominate contributions near the Fermi level. Thermoelectric properties, computed using BoltzTraP based on semiclassical Boltzmann transport theory, demonstrate that PtTaAl exhibits promising thermoelectric behavior. The results highlight the material’s strong suitability for medium-to-high-temperature waste-heat recovery and renewable energy conversion. Optical analysis further confirms the potential of PtTaAl for optoelectronic applications. Overall, this research provides a detailed computational report on PtTaAl, establishing it as a viable and efficient candidate for thermoelectric and clean-energy technologies. The findings also create a solid foundation for future experimental validation and materials design involving half-Heuslers.
本研究对具有潜在清洁能源应用价值的PtTaAl半heusler化合物的结构、电子、光学和热电性质进行了全面的计算研究。利用WIEN2k计算框架中的密度泛函理论(DFT),在PBE-GGA和mBJ交换相关近似的支持下,研究了PtTaAl在α、β和γ原子构型上的结构稳定性。体积优化和地层能分析表明,γ相是最热稳定的构型,具有负地层能,证实了实验合成的可行性。电子能带结构计算表明,PtTaAl表现为直接带隙半导体,带隙为0.60 eV (PBE-GGA)和0.71 eV (mBJ)。态密度分析进一步表明,Pt原子的d态在费米能级附近占主导地位。利用基于半经典玻尔兹曼输运理论的玻尔兹阱计算热电性质,证明了PtTaAl具有良好的热电行为。结果表明,该材料在中高温废热回收和可再生能源转换方面具有很强的适用性。光学分析进一步证实了PtTaAl在光电应用方面的潜力。总的来说,本研究提供了一份详细的PtTaAl计算报告,确立了它作为热电和清洁能源技术的可行和有效的候选材料。这些发现也为未来的实验验证和涉及半赫斯勒的材料设计奠定了坚实的基础。
{"title":"First Principles Investigation of PtTaAl Half-Heusler: Structural, Electronic, Optical, and Thermoelectric Properties for High-Performance Medium-to-High-Temperature Clean Energy and Waste-Heat Recovery Applications","authors":"Nelson O. Nenuwe, Oghogho W. Omagbemi","doi":"10.1007/s10948-026-07189-6","DOIUrl":"10.1007/s10948-026-07189-6","url":null,"abstract":"<div><p>This study presents a comprehensive computational investigation of the structural, electronic, optical, and thermoelectric properties of PtTaAl half-Heusler compound for potential clean energy applications. Using density functional theory (DFT) within the WIEN2k computational framework, supported by the PBE-GGA and mBJ exchange–correlation approximations, the structural stability of PtTaAl was examined across α, β, and γ atomic configurations. Volume optimization and formation-energy analysis reveal that the γ-phase is the most thermodynamically stable configuration, exhibiting negative formation energy that confirms the feasibility of experimental synthesis. Electronic band structure calculations show that PtTaAl behaves like a direct-band-gap semiconductor with a band gap of 0.60 eV (PBE-GGA) and 0.71 eV (mBJ). Density of states analysis further indicates that the d-states of Pt atoms dominate contributions near the Fermi level. Thermoelectric properties, computed using BoltzTraP based on semiclassical Boltzmann transport theory, demonstrate that PtTaAl exhibits promising thermoelectric behavior. The results highlight the material’s strong suitability for medium-to-high-temperature waste-heat recovery and renewable energy conversion. Optical analysis further confirms the potential of PtTaAl for optoelectronic applications. Overall, this research provides a detailed computational report on PtTaAl, establishing it as a viable and efficient candidate for thermoelectric and clean-energy technologies. The findings also create a solid foundation for future experimental validation and materials design involving half-Heuslers.</p></div>","PeriodicalId":669,"journal":{"name":"Journal of Superconductivity and Novel Magnetism","volume":"39 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148008872","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}
Pub Date : 2026-05-19DOI: 10.1007/s10948-026-07190-z
M. G. F. Santos, D. O. Costa, L. A. Fernandes, B. J. Santos, J. G. S. Duque, C. T. Meneses, E. M. Bittar
We report a systematic study of the structural and magnetic properties of rare-earth sesquioxides Yb2O3, Er2O3, and Dy2O3 across a broad range of particle sizes obtained via co-precipitation and subsequent thermal annealing (500–900 °C). X-ray diffraction analysis reveals progressive grain growth with increasing temperature, with Dy2O3 exhibiting notably faster coarsening than Yb2O3 and Er2O3. Temperature-dependent susceptibility measurements indicate Curie-type paramagnetism for all compounds, while low-temperature anomalies suggest contributions from finite-size effects, crystal-field splitting, or residual defects. Field-dependent magnetization at 5 K demonstrates a clear size dependence for Yb2O3 and Er2O3, where the apparent saturation increases with particle size due to the reduction of surface disorder and the recovery of the full rare-earth moment. In contrast, Dy2O3 shows nearly size-independent magnetization, which can be associated with its larger intrinsic moment and strong single-ion anisotropy, and rapid attainment of bulk-like grain sizes. These results highlight the interplay between particle size, surface effects, and crystal-field stabilization in determining the magnetic response of rare-earth oxides and provide guidelines for tailoring nanoscale magnetism in functional materials.
{"title":"Comparative Structural Evolution and Size-dependent Magnetism of R2O3 (R = Yb, Er, Dy) From the Nano-to-bulk-like Regime","authors":"M. G. F. Santos, D. O. Costa, L. A. Fernandes, B. J. Santos, J. G. S. Duque, C. T. Meneses, E. M. Bittar","doi":"10.1007/s10948-026-07190-z","DOIUrl":"10.1007/s10948-026-07190-z","url":null,"abstract":"<div><p>We report a systematic study of the structural and magnetic properties of rare-earth sesquioxides Yb<sub>2</sub>O<sub>3</sub>, Er<sub>2</sub>O<sub>3</sub>, and Dy<sub>2</sub>O<sub>3</sub> across a broad range of particle sizes obtained via co-precipitation and subsequent thermal annealing (500–900 °C). X-ray diffraction analysis reveals progressive grain growth with increasing temperature, with Dy<sub>2</sub>O<sub>3</sub> exhibiting notably faster coarsening than Yb<sub>2</sub>O<sub>3</sub> and Er<sub>2</sub>O<sub>3</sub>. Temperature-dependent susceptibility measurements indicate Curie-type paramagnetism for all compounds, while low-temperature anomalies suggest contributions from finite-size effects, crystal-field splitting, or residual defects. Field-dependent magnetization at 5 K demonstrates a clear size dependence for Yb<sub>2</sub>O<sub>3</sub> and Er<sub>2</sub>O<sub>3</sub>, where the apparent saturation increases with particle size due to the reduction of surface disorder and the recovery of the full rare-earth moment. In contrast, Dy<sub>2</sub>O<sub>3</sub> shows nearly size-independent magnetization, which can be associated with its larger intrinsic moment and strong single-ion anisotropy, and rapid attainment of bulk-like grain sizes. These results highlight the interplay between particle size, surface effects, and crystal-field stabilization in determining the magnetic response of rare-earth oxides and provide guidelines for tailoring nanoscale magnetism in functional materials.</p></div>","PeriodicalId":669,"journal":{"name":"Journal of Superconductivity and Novel Magnetism","volume":"39 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10948-026-07190-z.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148008873","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-05-14DOI: 10.1007/s10948-026-07180-1
Ashok Yadav, Vivek Kumar Jain
In this study of Fe2-xCoxMnAl Heusler alloys, we analysed several key properties such as electronic, magnetic and optical properties including the formation energy, electronic energy band gap, magnetic moment and spin polarization (SP). These properties were studied to understand the half-metallic stability as the lattice parameter changed. The alloys consistently maintained the total magnetic moments (MTotal) predicted by the Slater-Pauling rule (SPR), with values of 2.0 μB for x = 0.0, 2.5 μB for x = 0.5, 3.0 μB for x = 1.0, 3.5 μB for x = 1.5, and 4.0 μB for x = 2.0, across a wide range of lattice variations. Value of SP was observed 100% with half-metallic ferromagnetic (HMF) behaviour within specific lattice ranges for x = 0.5, this behaviour was observed between 5.40–5.70 Å; for x = 1.0, it was seen between 5.35–5.55 Å; for x = 1.5, the range was 5.30–5.60 Å; for x = 2.0, it occurred between 5.25–5.55 Å. Their ability to maintain a stable half-metallic character over a broad spectrum of lattice parameters also makes them strong candidates for applications in spintronics based devices. Optical characteristics of the Fe2-xCoxMnAl (x = 0 to 2) alloys are investigated in terms of optical Reflectivity R(ω), optical conductivity σ(ω), Energy loss L(ω), Absorption coefficient I(ω), real and imaginary parts of the dielectric function (i.e. ε1(ω) and ε2(ω) respectively), refractive index n(ω) and extinction coefficient K(ω) provided these materials for applicable in making solar cells and optical switches in photovoltaic device applications.
{"title":"Effect of Cobalt Addition on Magnetism, Spin Polarization and Optical Properties of Fe2-xCoxMnAl Heusler Alloy for Spintronics and Photovoltaic Device Applications","authors":"Ashok Yadav, Vivek Kumar Jain","doi":"10.1007/s10948-026-07180-1","DOIUrl":"10.1007/s10948-026-07180-1","url":null,"abstract":"<div><p>In this study of Fe<sub>2-x</sub>Co<sub>x</sub>MnAl Heusler alloys, we analysed several key properties such as electronic, magnetic and optical properties including the formation energy, electronic energy band gap, magnetic moment and spin polarization (SP). These properties were studied to understand the half-metallic stability as the lattice parameter changed. The alloys consistently maintained the total magnetic moments (M<sub>Total</sub>) predicted by the Slater-Pauling rule (SPR), with values of 2.0 μ<sub>B</sub> for x = 0.0, 2.5 μ<sub>B</sub> for x = 0.5, 3.0 μ<sub>B</sub> for x = 1.0, 3.5 μ<sub>B</sub> for x = 1.5, and 4.0 μ<sub>B</sub> for x = 2.0, across a wide range of lattice variations. Value of SP was observed 100% with half-metallic ferromagnetic (HMF) behaviour within specific lattice ranges for x = 0.5, this behaviour was observed between 5.40–5.70 Å; for x = 1.0, it was seen between 5.35–5.55 Å; for x = 1.5, the range was 5.30–5.60 Å; for x = 2.0, it occurred between 5.25–5.55 Å. Their ability to maintain a stable half-metallic character over a broad spectrum of lattice parameters also makes them strong candidates for applications in spintronics based devices. Optical characteristics of the Fe<sub>2-<i>x</i></sub>Co<sub><i>x</i></sub>MnAl (<i>x</i> = 0 to 2) alloys are investigated in terms of optical Reflectivity R(ω), optical conductivity σ(ω), Energy loss L(ω), Absorption coefficient I(ω), real and imaginary parts of the dielectric function (i.e. ε<sub>1</sub>(ω) and ε<sub>2</sub>(ω) respectively), refractive index n(ω) and extinction coefficient K(ω) provided these materials for applicable in making solar cells and optical switches in photovoltaic device applications.</p></div>","PeriodicalId":669,"journal":{"name":"Journal of Superconductivity and Novel Magnetism","volume":"39 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147938590","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}
Pub Date : 2026-05-12DOI: 10.1007/s10948-026-07185-w
Vallabhapurapu Sreenivasu, Lemma Kurie Baruda, Rikako Hagiwara, Ramesh Ade, P. M. Swarup Raju, Taichiro Nishio, Pavan Kumar Naik Sugali
YBa₂Cu₃O₇₋δ (YBCO) high-temperature superconductors exhibit enhanced flux pinning capabilities along with high critical temperature (Tc). An improvement in flux pinning and, consequently, the critical current density (Jc) can be achieved by tailoring the precursor phases and their microstructures. In this study, we compare the microstructural modifications of Y₂BaCuO₅ (Y-211) secondary phase particles via ultrasonication processing in de-ionized water (DIW) and ethanol on the superconducting properties of bulk YBCO superconductors.Y-211 precursor powders are engineered by subjecting to high-energy ultrasonication at 450 W for 30 min in de-ionized water and Ethanol. This ultrasonication treatment leads to the formation of nanoscale, surface-modified Y-211 particles, characterized by high surface reactivity and defect density. These pre-treated Y-211 powders are utilized to grow YBCO single grains employing top-seeded infiltration growth (IG) process. Electron microscopy analysis on YBCO bulks revealed a homogeneous microstructure with well-dispersed Y-211 inclusions and embedded sub-phases within the YBCO matrix. Superconducting transition measurements show sharp onset at the temperature of ~ 92 K. The self-field Jc at 77 K enhances to 90 kA/cm² using ultrasonically DIW treated Y-211 powders compared to Ethanol treated (72 kA/cm²) YBCO superconductors. These findings validate the effectiveness of ultrasonically engineered RE₂BaCuO₅ precursors in tailoring flux pinning characteristics and enhancing the performance of REBa₂Cu₃O₇₋δ bulk superconductors.
{"title":"High-Energy Ultrasonication of Y2BaCuO5 in Aqueous Medium: A Cleaner Approach to Enhanced YBa2Cu3O7-δ Bulk Superconducting Properties","authors":"Vallabhapurapu Sreenivasu, Lemma Kurie Baruda, Rikako Hagiwara, Ramesh Ade, P. M. Swarup Raju, Taichiro Nishio, Pavan Kumar Naik Sugali","doi":"10.1007/s10948-026-07185-w","DOIUrl":"10.1007/s10948-026-07185-w","url":null,"abstract":"<div><p>YBa₂Cu₃O₇₋<sub>δ</sub> (YBCO) high-temperature superconductors exhibit enhanced flux pinning capabilities along with high critical temperature (<i>T</i><sub>c</sub>). An improvement in flux pinning and, consequently, the critical current density (<i>J</i><sub>c</sub>) can be achieved by tailoring the precursor phases and their microstructures. In this study, we compare the microstructural modifications of Y₂BaCuO₅ (Y-211) secondary phase particles via ultrasonication processing in de-ionized water (DIW) and ethanol on the superconducting properties of bulk YBCO superconductors.Y-211 precursor powders are engineered by subjecting to high-energy ultrasonication at 450 W for 30 min in de-ionized water and Ethanol. This ultrasonication treatment leads to the formation of nanoscale, surface-modified Y-211 particles, characterized by high surface reactivity and defect density. These pre-treated Y-211 powders are utilized to grow YBCO single grains employing top-seeded infiltration growth (IG) process. Electron microscopy analysis on YBCO bulks revealed a homogeneous microstructure with well-dispersed Y-211 inclusions and embedded sub-phases within the YBCO matrix. Superconducting transition measurements show sharp onset at the temperature of ~ 92 K. The self-field <i>J</i><sub>c</sub> at 77 K enhances to <b>90</b> kA/cm² using ultrasonically DIW treated Y-211 powders compared to Ethanol treated (72 kA/cm²) YBCO superconductors. These findings validate the effectiveness of ultrasonically engineered <i>RE</i><i>₂BaCuO₅</i> precursors in tailoring flux pinning characteristics and enhancing the performance of <i>RE</i>Ba₂Cu₃O₇₋<sub>δ</sub> bulk superconductors.</p></div>","PeriodicalId":669,"journal":{"name":"Journal of Superconductivity and Novel Magnetism","volume":"39 3","pages":""},"PeriodicalIF":1.7,"publicationDate":"2026-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147938315","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}