Pub Date : 2025-12-27DOI: 10.1016/j.ssc.2025.116292
Yasir Masheh , Burhan Zamir , A. Ahmad
A theoretical study on the wave propagation in the superconducting rectangular waveguide (SRW) filled with uniaxial anisotropic metamaterial (UA-MTM) is carried out for the transverse electric (TE) mode. In this connection, first the dispersion relation is obtained analytically by using electromagnetic field theory for the rectangular waveguide by applying the Meissner boundary condition (MBC) for superconductors. Then the analytical expressions of power transmitted, power loss and attenuation constant are also obtained. After that the dispersion curves are obtained numerically and the trends of these dispersion curves reveal that the presented waveguide model may be used as a bands-rejection as well as pass-bands filter with forward and backward characteritics in the multifunction microwave devices. Further, the dominant mode is found to be TE10 in SRW which is in good agreement with the experimental study. The losses are also calculated by obtaining the numerical results of the attenuation constant and it is found that such a waveguide offer minimum losses as compared to conventional waveguides (CWGs) and other superconducting rectangular waveguides (SRWs).
{"title":"Impact of superconducting boundaries and uniaxial anisotropy on electromagnetic wave propagation in the rectangular waveguides","authors":"Yasir Masheh , Burhan Zamir , A. Ahmad","doi":"10.1016/j.ssc.2025.116292","DOIUrl":"10.1016/j.ssc.2025.116292","url":null,"abstract":"<div><div>A theoretical study on the wave propagation in the superconducting rectangular waveguide (SRW) filled with uniaxial anisotropic metamaterial (UA-MTM) is carried out for the transverse electric (TE) mode. In this connection, first the dispersion relation is obtained analytically by using electromagnetic field theory for the rectangular waveguide by applying the Meissner boundary condition (MBC) for superconductors. Then the analytical expressions of power transmitted, power loss and attenuation constant are also obtained. After that the dispersion curves are obtained numerically and the trends of these dispersion curves reveal that the presented waveguide model may be used as a bands-rejection as well as pass-bands filter with forward and backward characteritics in the multifunction microwave devices. Further, the dominant mode is found to be TE<sup>10</sup> in SRW which is in good agreement with the experimental study. The losses are also calculated by obtaining the numerical results of the attenuation constant and it is found that such a waveguide offer minimum losses as compared to conventional waveguides (CWGs) and other superconducting rectangular waveguides (SRWs).</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116292"},"PeriodicalIF":2.4,"publicationDate":"2025-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880188","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 : 2025-12-27DOI: 10.1016/j.ssc.2025.116299
A. Bouhmouche , M. Lassri , R. Moubah , H. Lassri , E.K. Hlil , M. Abid
FeF3 is a canonical antiferromagnet, which serves as a model system for studying strong electronic correlations and pure exchange interactions. Its well-defined localized spins and robust magnetic order make it an ideal benchmark for advanced theoretical methods. Quantifying its magnetic exchange is crucial for the rational design of quantum materials and spintronic devices. This paper presents a combined experimental and theoretical investigation of the magnetic exchange interactions in iron trifluoride (FeF3). Magnetization measurements as a function of applied magnetic field at low temperature (5 K) were used to determine the molecular field coefficient, from which the nearest-neighbor exchange integral () was experimentally derived. Complementarily, the nearest-neighbor exchange interaction was extracted by mapping the total-energy differences between collinear AFM and FM configurations onto a Heisenberg spin model constructed from our calculations. The AFM configuration (C1) yields an effective exchange parameter , in excellent agreement with the experimental value, while the full multi-configuration mapping confirms that the dominant coupling in FeF3 is antiferromagnetic and mediated through Fe-F-Fe superexchange pathways. The calculations further reveal a robust high-spin Fe3+ state, with a local moment of ∼4.25 μB per Fe and a small induced moment of ∼0.16 μB on fluorine, reflecting strong electron correlations and Fe-3d/F–2p spin polarization. The excellent agreement between theory and experiment validates the theoretical approach for modeling this correlated system and provides a quantitative understanding of the magnetic interactions in FeF3, which is crucial for its potential applications in spintronics and quantum information.
FeF3是典型的反铁磁体，是研究强电子相关和纯交换相互作用的模型体系。它定义良好的局域自旋和强大的磁序使它成为先进理论方法的理想基准。量化其磁交换对量子材料和自旋电子器件的合理设计至关重要。本文对三氟化铁（FeF3）中的磁交换相互作用进行了实验和理论研究。在低温（5 K）下，磁化强度测量作为外加磁场的函数来确定分子场系数，并由此实验推导出最近邻交换积分（JFe−Fe）。此外，通过将共线AFM和FM构型之间的总能量差映射到根据我们的计算构建的Heisenberg自旋模型上，提取了最近邻交换相互作用JFe−Fe。AFM构型（C1）得到了有效的交换参数JFe−Fe≈−0.86meV，与实验值非常吻合，而完整的多构型映射证实了FeF3中的主要耦合是反铁磁性的，并通过Fe- f -Fe超交换途径介导。计算进一步揭示了一个强大的高自旋Fe3+态，每Fe的局部矩为~ 4.25 μB，氟上的诱导矩为~ 0.16 μB，反映了强电子相关性和Fe-3d/ F-2p自旋极化。理论和实验之间的良好一致性验证了建模该相关系统的理论方法，并提供了对FeF3中磁相互作用的定量理解，这对其在自旋电子学和量子信息中的潜在应用至关重要。
{"title":"Combined experimental and theoretical investigation of exchange interactions in FeF3: Magnetic measurements and DFT calculations","authors":"A. Bouhmouche , M. Lassri , R. Moubah , H. Lassri , E.K. Hlil , M. Abid","doi":"10.1016/j.ssc.2025.116299","DOIUrl":"10.1016/j.ssc.2025.116299","url":null,"abstract":"<div><div>FeF<sub>3</sub> is a canonical antiferromagnet, which serves as a model system for studying strong electronic correlations and pure exchange interactions. Its well-defined localized spins and robust magnetic order make it an ideal benchmark for advanced theoretical methods. Quantifying its magnetic exchange is crucial for the rational design of quantum materials and spintronic devices. This paper presents a combined experimental and theoretical investigation of the magnetic exchange interactions in iron trifluoride (FeF<sub>3</sub>). Magnetization measurements as a function of applied magnetic field at low temperature (5 K) were used to determine the molecular field coefficient, from which the nearest-neighbor exchange integral (<span><math><mrow><msub><mi>J</mi><mrow><mi>F</mi><mi>e</mi><mo>−</mo><mi>F</mi><mi>e</mi></mrow></msub></mrow></math></span>) was experimentally derived. Complementarily, the nearest-neighbor exchange interaction <span><math><mrow><msub><mi>J</mi><mrow><mi>F</mi><mi>e</mi><mo>−</mo><mi>F</mi><mi>e</mi></mrow></msub></mrow></math></span> was extracted by mapping the total-energy differences between collinear AFM and FM configurations onto a Heisenberg spin model constructed from our calculations. The AFM configuration (C<sub>1</sub>) yields an effective exchange parameter <span><math><mrow><msub><mi>J</mi><mrow><mi>F</mi><mi>e</mi><mo>−</mo><mi>F</mi><mi>e</mi></mrow></msub><mo>≈</mo><mo>−</mo><mn>0.86</mn><mspace></mspace><mi>m</mi><mi>e</mi><mi>V</mi></mrow></math></span>, in excellent agreement with the experimental value, while the full multi-configuration mapping confirms that the dominant coupling in FeF<sub>3</sub> is antiferromagnetic and mediated through Fe-F-Fe superexchange pathways. The calculations further reveal a robust high-spin Fe<sup>3+</sup> state, with a local moment of ∼4.25 μ<sub>B</sub> per Fe and a small induced moment of ∼0.16 μ<sub>B</sub> on fluorine, reflecting strong electron correlations and Fe-3d/F–2p spin polarization. The excellent agreement between theory and experiment validates the theoretical approach for modeling this correlated system and provides a quantitative understanding of the magnetic interactions in FeF<sub>3</sub>, which is crucial for its potential applications in spintronics and quantum information.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116299"},"PeriodicalIF":2.4,"publicationDate":"2025-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880191","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 : 2025-12-27DOI: 10.1016/j.ssc.2025.116300
Z.A. Alrowaili , Jamila S. Alzahrani , E.O. Echeweozo , M.S. Al-Buriahi
Incorporating praseodymium oxide (Pr2O3) into lead zinc borate glass significantly increases the glass's density and its ability to attenuate harmful ionizing radiation, thereby enhancing its suitability for radiation shielding applications, while maintaining the optical transparency of the borate glass. This study examines the impact of Pr doping on the gamma attenuation properties of multi-component transparent lead zinc borate glasses. The study utilized XCOM and Geant4 simulations software to compute different radiation shielding parameters with include mass attenuation coefficient (MAC), linear attenuation coefficient (LAC), mean free path (MFP), and half-value layer (HVL). Results show that the PbBZn-Pr glass samples exhibit similar radiation shielding properties, indicating that compositional variations have a lesser impact on their radiation protection performance across the investigated energy range. However, PbBZn-Pr3 displayed the highest MAC values of 68.82 cm2/g and 0.0414 cm2/g at 0.015 MeV and 15 MeV, respectively, making it most suitable for shielding radiation with lower photon energy.
{"title":"Optimizing radiation shielding properties of multi-component lead zinc borate glasses using Pr2O3","authors":"Z.A. Alrowaili , Jamila S. Alzahrani , E.O. Echeweozo , M.S. Al-Buriahi","doi":"10.1016/j.ssc.2025.116300","DOIUrl":"10.1016/j.ssc.2025.116300","url":null,"abstract":"<div><div>Incorporating praseodymium oxide (Pr<sub>2</sub>O<sub>3</sub>) into lead zinc borate glass significantly increases the glass's density and its ability to attenuate harmful ionizing radiation, thereby enhancing its suitability for radiation shielding applications, while maintaining the optical transparency of the borate glass. This study examines the impact of Pr doping on the gamma attenuation properties of multi-component transparent lead zinc borate glasses. The study utilized XCOM and Geant4 simulations software to compute different radiation shielding parameters with include mass attenuation coefficient (MAC), linear attenuation coefficient (LAC), mean free path (MFP), and half-value layer (HVL). Results show that the PbBZn-Pr glass samples exhibit similar radiation shielding properties, indicating that compositional variations have a lesser impact on their radiation protection performance across the investigated energy range. However, PbBZn-Pr3 displayed the highest MAC values of 68.82 cm<sup>2</sup>/g and 0.0414 cm<sup>2</sup>/g at 0.015 MeV and 15 MeV, respectively, making it most suitable for shielding radiation with lower photon energy.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116300"},"PeriodicalIF":2.4,"publicationDate":"2025-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880190","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 : 2025-12-26DOI: 10.1016/j.ssc.2025.116297
Wahidullah Khan , Rania Charif , Rachid Makhloufi , M. Kashif Masood , Naveed Ashraf , H. karamti
Photocatalytic materials have garnered considerable attention owing to their pivotal role in sustainable energy conversion and environmental remediation. Among the decisive factors influencing photocatalytic performance, the electronic band gap and optical absorption characteristics, both inherently governed by the material's electronic structure, are of critical importance. First-principles density functional theory (DFT) calculations provide a robust and cost-effective means of probing these properties at the atomic scale, particularly in cases where experimental characterization is limited and challenging. In this work, we have systematically investigated the structural, electronic, and optical properties of YZrO3 (Y = Ca, Sr, and Ba) perovskite oxides, a promising class of materials for photocatalytic applications. Our results reveal that these compounds are wide-bandgap semiconductors with suitable band edge positions for driving redox reactions in photocatalytic water splitting, and they exhibit intrinsic non-magnetic behavior as confirmed by ground-state spin-polarized calculations. Furthermore, the compounds display strong optical absorption across the ultraviolet and limited in visible regions, indicating excellent solar light-harvesting capability. Theoretical predictions show good agreement with available experimental reports, thereby validating the computational approach and providing critical insights for the rational design and optimization of high performance perovskite based photocatalysts.
{"title":"Ab initio analysis of YZrO3 perovskite oxides: Promising materials for their photocatalytic energy conversion","authors":"Wahidullah Khan , Rania Charif , Rachid Makhloufi , M. Kashif Masood , Naveed Ashraf , H. karamti","doi":"10.1016/j.ssc.2025.116297","DOIUrl":"10.1016/j.ssc.2025.116297","url":null,"abstract":"<div><div>Photocatalytic materials have garnered considerable attention owing to their pivotal role in sustainable energy conversion and environmental remediation. Among the decisive factors influencing photocatalytic performance, the electronic band gap and optical absorption characteristics, both inherently governed by the material's electronic structure, are of critical importance. First-principles density functional theory (DFT) calculations provide a robust and cost-effective means of probing these properties at the atomic scale, particularly in cases where experimental characterization is limited and challenging. In this work, we have systematically investigated the structural, electronic, and optical properties of <em>Y</em>ZrO<sub>3</sub> (<em>Y</em> = Ca, Sr, and Ba) perovskite oxides, a promising class of materials for photocatalytic applications. Our results reveal that these compounds are wide-bandgap semiconductors with suitable band edge positions for driving redox reactions in photocatalytic water splitting, and they exhibit intrinsic non-magnetic behavior as confirmed by ground-state spin-polarized calculations. Furthermore, the compounds display strong optical absorption across the ultraviolet and limited in visible regions, indicating excellent solar light-harvesting capability. Theoretical predictions show good agreement with available experimental reports, thereby validating the computational approach and providing critical insights for the rational design and optimization of high performance perovskite based photocatalysts.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116297"},"PeriodicalIF":2.4,"publicationDate":"2025-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880182","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 : 2025-12-24DOI: 10.1016/j.ssc.2025.116298
Beenaben S S , Radha Sankararajan , Srinivasan Manickam , K KlintonBrito
In this work, we present a comprehensive ab initio investigation of the half-Heusler alloy (h-HA) LaPdBi using density functional theory (DFT) with multiple exchange–correlation functionals, including PBE-GGA, LDA, TB-mBJ, HSE06, and spin–orbit coupling (SOC). Structural stability analysis confirms that the Y5 phase is the most stable configuration with a lattice constant of 6.9597 Å and negative formation energy, indicating thermodynamic stability. The calculated elastic constants satisfy the Born–Huang criteria, confirming mechanical stability and ductility. Electronic band structure results reveal a narrow direct band gap ranging from 0.15 eV (LDA) to 0.31 eV (HSE06), which reduces drastically to 0.06 eV under SOC. Effective mass calculations suggest higher electron mobility compared to holes, highlighting n-type doping as more favorable. Thermoelectric transport properties were analyzed in the temperature range 100–1200 K. Both p-type and n-type LaPdBi exhibit promising Seebeck coefficients, with maximum ZT values approaching ∼1 at mid and high temperatures. The results suggest that LaPdBi is a mechanically robust, thermally stable, and electronically tunable half-Heusler alloy with strong potential for mid-high temperature thermoelectric energy conversion.
在这项工作中，我们利用密度泛函理论（DFT）对半heusler合金（h-HA） LaPdBi进行了全面的从头算研究，该泛函包括PBE-GGA， LDA, TB-mBJ， HSE06和自旋轨道耦合（SOC）。结构稳定性分析证实，Y5相是最稳定的构型，晶格常数为6.9597 Å，地层能为负，具有热力学稳定性。计算得到的弹性常数满足Born-Huang准则，证实了结构的力学稳定性和延性。电子能带结构结果显示，直接带隙窄，从0.15 eV （LDA）到0.31 eV (HSE06)，在SOC下急剧减小到0.06 eV。有效质量计算表明，与空穴相比，电子迁移率更高，强调n型掺杂更有利。在100 ~ 1200 K的温度范围内分析了热电输运特性。p型和n型LaPdBi都表现出很好的塞贝克系数，在中高温下ZT最大值接近1。结果表明，LaPdBi是一种机械坚固、热稳定、电子可调谐的半heusler合金，具有很强的中高温热电能量转换潜力。
{"title":"First-principles investigation of XC- functionals and spin–orbit coupling in the LaPdBi Heusler alloy for energy harvesting applications","authors":"Beenaben S S , Radha Sankararajan , Srinivasan Manickam , K KlintonBrito","doi":"10.1016/j.ssc.2025.116298","DOIUrl":"10.1016/j.ssc.2025.116298","url":null,"abstract":"<div><div>In this work, we present a comprehensive ab initio investigation of the half-Heusler alloy (h-HA) LaPdBi using density functional theory (DFT) with multiple exchange–correlation functionals, including PBE-GGA, LDA, TB-mBJ, HSE06, and spin–orbit coupling (SOC). Structural stability analysis confirms that the Y5 phase is the most stable configuration with a lattice constant of 6.9597 Å and negative formation energy, indicating thermodynamic stability. The calculated elastic constants satisfy the Born–Huang criteria, confirming mechanical stability and ductility. Electronic band structure results reveal a narrow direct band gap ranging from 0.15 eV (LDA) to 0.31 eV (HSE06), which reduces drastically to 0.06 eV under SOC. Effective mass calculations suggest higher electron mobility compared to holes, highlighting n-type doping as more favorable. Thermoelectric transport properties were analyzed in the temperature range 100–1200 K. Both p-type and n-type LaPdBi exhibit promising Seebeck coefficients, with maximum ZT values approaching ∼1 at mid and high temperatures. The results suggest that LaPdBi is a mechanically robust, thermally stable, and electronically tunable half-Heusler alloy with strong potential for mid-high temperature thermoelectric energy conversion.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116298"},"PeriodicalIF":2.4,"publicationDate":"2025-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837311","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 : 2025-12-24DOI: 10.1016/j.ssc.2025.116296
Swati Pandey , Umesh K. Yadav , Pradip K. Priya , Sarita Khandka
Electronic and magnetic phase transitions in the spin- Falicov–Kimball model on a triangular lattice with the Hund’s exchange correlation (Hund’s coupling) are explored, employing the numerical calculation and classical Monte-Carlo simulation methods. In the ground state with change of Hund’s exchange correlation and onsite Coulomb correlation, magnetic configurations of regular Neel ordered antiferromagnetic pattern, ferromagnetic pattern, and mixed-magnetic pattern of both, are observed. These magnetic phases exhibit metal–insulator and magnetic phase transitions in the system. It is noted that the -electron density varies significantly with Hund’s coupling and plays a key role in the electronic and magnetic phase transitions. These results are applicable to the low-dimensional layered systems such as , and etc., and are useful for developing electrical and magnetic sensors, as well as high-energy and magnetic storage devices.
{"title":"Hund’s coupling driven phase transitions in the spin-1/2 Falicov–Kimball model on a triangular lattice","authors":"Swati Pandey , Umesh K. Yadav , Pradip K. Priya , Sarita Khandka","doi":"10.1016/j.ssc.2025.116296","DOIUrl":"10.1016/j.ssc.2025.116296","url":null,"abstract":"<div><div>Electronic and magnetic phase transitions in the spin-<span><math><mrow><mn>1</mn><mo>/</mo><mn>2</mn></mrow></math></span> Falicov–Kimball model on a triangular lattice with the Hund’s exchange correlation (Hund’s coupling) are explored, employing the numerical calculation and classical Monte-Carlo simulation methods. In the ground state with change of Hund’s exchange correlation and onsite Coulomb correlation, magnetic configurations of regular Neel ordered antiferromagnetic pattern, ferromagnetic pattern, and mixed-magnetic pattern of both, are observed. These magnetic phases exhibit metal–insulator and magnetic phase transitions in the system. It is noted that the <span><math><mi>d</mi></math></span>-electron density varies significantly with Hund’s coupling and plays a key role in the electronic and magnetic phase transitions. These results are applicable to the low-dimensional layered systems such as <span><math><msub><mrow><mi>GdI</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span>, <span><math><msub><mrow><mi>NaTiO</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span> and <span><math><mrow><msub><mrow><mi>Ta</mi></mrow><mrow><mn>2</mn></mrow></msub><msub><mrow><mi>NiSe</mi></mrow><mrow><mn>5</mn></mrow></msub></mrow></math></span> etc., and are useful for developing electrical and magnetic sensors, as well as high-energy and magnetic storage devices.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116296"},"PeriodicalIF":2.4,"publicationDate":"2025-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837324","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 : 2025-12-24DOI: 10.1016/j.ssc.2025.116295
Tapatee Kundu Roy
Grain growth kinetics, microhardness and nonlinear electrical properties in Nb2O5 added ZnO-V2O5 varistor ceramics were studied by sintering at 900, 1000 and 1100 °C for 30, 60, 120 and 240 min duration. Microstructural characterization reveals grain coarsening during isothermal heating, initially at a faster rate followed by a relatively slower rate until it nearly reaches a plateau. Kinetic analysis of grain growth was conducted to determine the grain growth exponent and the activation energy. The value of the growth exponent (3.73–6.37) and the corresponding activation energy (222.2 ± 26 kJ/mol) indicate a lesser grain growth rate than only V2O5 doped ZnO varistors. Indentation hardness performed with Vicker's diamond indenter at the load range of 4.9–19.6 N show strong dependence on sintering temperature. The microhardness values follow an inverse relationship with grain size, measuring a maximum hardness of 2.76 ± 0.08 GPa for the sample with a grain size of 4.26 ± 0.15 μm. The varistor sintered at 900 °C for 30 min duration shows better nonlinear properties than the other samples.
{"title":"Grain growth kinetics, microhardness and nonlinear electrical properties of ZnO-V2O5-Nb2O5 varistor ceramics","authors":"Tapatee Kundu Roy","doi":"10.1016/j.ssc.2025.116295","DOIUrl":"10.1016/j.ssc.2025.116295","url":null,"abstract":"<div><div>Grain growth kinetics, microhardness and nonlinear electrical properties in Nb<sub>2</sub>O<sub>5</sub> added ZnO-V<sub>2</sub>O<sub>5</sub> varistor ceramics were studied by sintering at 900, 1000 and 1100 °C for 30, 60, 120 and 240 min duration. Microstructural characterization reveals grain coarsening during isothermal heating, initially at a faster rate followed by a relatively slower rate until it nearly reaches a plateau. Kinetic analysis of grain growth was conducted to determine the grain growth exponent and the activation energy. The value of the growth exponent (3.73–6.37) and the corresponding activation energy (222.2 ± 26 kJ/mol) indicate a lesser grain growth rate than only V<sub>2</sub>O<sub>5</sub> doped ZnO varistors. Indentation hardness performed with Vicker's diamond indenter at the load range of 4.9–19.6 N show strong dependence on sintering temperature. The microhardness values follow an inverse relationship with grain size, measuring a maximum hardness of 2.76 ± 0.08 GPa for the sample with a grain size of 4.26 ± 0.15 μm. The varistor sintered at 900 °C for 30 min duration shows better nonlinear properties than the other samples.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116295"},"PeriodicalIF":2.4,"publicationDate":"2025-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880189","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 : 2025-12-23DOI: 10.1016/j.ssc.2025.116294
H.-M. Yang, G.-B. Zhu
In this paper, we present a study of longitudinal charge and spin current of two-dimensional electronic system with a quadratic band crossing point under irradiating of the linearly polarized light. The linearly polarized light can induce a pair of additional points in the system, where the energy splitting between the two energy branches vanishes. The locations of the points are determined by the amplitude of the light. Furthermore, the longitudinal charge and spin current can be controlled by tuning the amplitude of light field. The light field leads to the longitudinal spin current along the direction of electric field. Our work provides a way for manipulating transport properties in two dimensional materials that could facilitate the experimental detection and realistic applications.
{"title":"Longitudinal charge and spin current in two-dimensional electronic quadratic band system under the irradiating of linearly polarized light","authors":"H.-M. Yang, G.-B. Zhu","doi":"10.1016/j.ssc.2025.116294","DOIUrl":"10.1016/j.ssc.2025.116294","url":null,"abstract":"<div><div>In this paper, we present a study of longitudinal charge and spin current of two-dimensional electronic system with a quadratic band crossing point under irradiating of the linearly polarized light. The linearly polarized light can induce a pair of additional points in the system, where the energy splitting between the two energy branches vanishes. The locations of the points are determined by the amplitude of the light. Furthermore, the longitudinal charge and spin current can be controlled by tuning the amplitude of light field. The light field leads to the longitudinal spin current along the direction of electric field. Our work provides a way for manipulating transport properties in two dimensional materials that could facilitate the experimental detection and realistic applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116294"},"PeriodicalIF":2.4,"publicationDate":"2025-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837323","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 : 2025-12-22DOI: 10.1016/j.ssc.2025.116293
G. Gowrisankar , R. Mariappan , T. Kalaivani , R. Bakkiyaraj , Suresh Perumal
This study addresses the growing demand for high-performance energy storage devices driven by the rapid advancement of portable electronics and electric mobility. Cobalt-doped multiphase copper vanadate (Cu3V2O8/Cu2V2O7/Cu0.4V2O5) nanostructures were synthesized using an ultrasound-assisted co-precipitation method to develop advanced pseudocapacitor electrodes. Cobalt doping different weight percentages 1, 3, 5 and 7 % was systematically optimized to improve redox activity, structural integrity, and electrochemical properties. Detailed structural analyses (XRD, XPS, FTIR, and FESEM) confirmed that Co2+ substitution leads to lattice distortion and phase modulation, promoting better ion diffusion and generating more electro active sites. Electrochemical measurements in a three-electrode setup revealed that the 5 wt% Co-doped sample achieved the highest specific capacitance of 450 F/g at 0.5 A/g, with excellent cycle stability retaining 95.6 % of its initial capacity after 3000 cycles surpassing undoped and other doped samples. Electrochemical impedance spectroscopy further validated the reduced charge transfer resistance in the optimally doped electrode. Overall, this work demonstrates the synergistic impact of cobalt doping in multiphase copper vanadates and presents a promising, scalable pathway for engineering next-generation supercapacitor materials with high energy storage efficiency and long-term stability.
这项研究解决了便携式电子设备和电动汽车的快速发展对高性能储能设备日益增长的需求。采用超声辅助共沉淀法合成了钴掺杂多相钒酸铜（Cu3V2O8/Cu2V2O7/Cu0.4V2O5）纳米结构，制备了先进的伪电容器电极。系统优化了钴掺杂1、3、5、7%的不同重量百分比，以提高氧化还原活性、结构完整性和电化学性能。详细的结构分析（XRD， XPS， FTIR和FESEM）证实，Co2+取代导致晶格畸变和相位调制，促进更好的离子扩散，产生更多的电活性位点。在三电极装置中进行的电化学测量表明，5 wt%共掺杂样品在0.5 a /g下获得了最高的450 F/g比电容，并且在3000次循环后保持了95.6%的初始容量，超过了未掺杂和其他掺杂样品。电化学阻抗谱进一步验证了最佳掺杂电极中电荷转移电阻的降低。总的来说，这项工作证明了钴掺杂在多相钒酸铜中的协同影响，并为设计具有高能量存储效率和长期稳定性的下一代超级电容器材料提供了一条有前途的、可扩展的途径。
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Pub Date : 2025-12-20DOI: 10.1016/j.ssc.2025.116291
Saman Sarkawt Jaafar , Dlear Rafiq Saber , Nzar Rauf Abdullah
Two-dimensional (2D) lithium halides (LiX, X = Cl, Br, I) are investigated through density functional theory (DFT) and ab-initio molecular dynamics (AIMD) to show the interplay between structure and functionality. It is found that non-magnetic LiX structures are stable both dynamically and thermally, yet their geometries deviate from perfect planarity: LiI is the most buckled, LiBr intermediate, and LiCl lowest buckled structure. This progression in planar buckling mirrors their electronic behavior, as the narrowing of the band gap correlates with increasing planar buckling and decreasing halogen electronegativity. Spin–orbit coupling effect is also considered and realized that it reduces the band gaps because of splitting and shifting the energy bands in the conduction and valence band edge. Thermal analysis shows that LiI reaches the largest heat capacity, a consequence of degenerate both acoustic and optical phonon modes. On the optical side, absorption edges are halogen-dependent, with LiI extending into the near-UV and LiCl/LiBr centered in the mid-UV region. The interplay between planar buckling, halogen’s atomic size, and electronegativity governs the physical behavior of LiX, making these materials promising for future optoelectronic applications.
利用密度泛函理论（DFT）和从头算分子动力学（AIMD）研究了二维（2D）卤化锂（LiX, X = Cl, Br， I）的结构与功能之间的相互作用。发现非磁性LiX结构在动力学和热性能上都是稳定的，但它们的几何形状偏离了完美的平面度：LiI是屈曲度最大的结构，LiBr是中间结构，而LiCl是最低屈曲结构。这种平面屈曲的进展反映了它们的电子行为，因为带隙的缩小与平面屈曲的增加和卤素电负性的降低相关。还考虑并实现了自旋轨道耦合效应，它通过在导带和价带边缘进行能带的分裂和移位来减小带隙。热分析表明LiI达到最大的热容，这是声学和光学声子模式简并的结果。在光学方面，吸收边缘与卤素相关，LiI延伸到近紫外区，LiCl/LiBr集中在中紫外区。平面屈曲、卤素的原子尺寸和电负性之间的相互作用决定了LiX的物理行为，使这些材料在未来的光电应用中具有前景。
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