Pub Date : 2026-02-01Epub Date: 2026-01-20DOI: 10.1016/j.ssc.2026.116330
Shu-Qi Yang, Zhi Li
Salen-based metal organic frameworks (MOFs) have emerged as exceptional catalyst platforms due to their remarkable activity and tunable properties. The strategic incorporation of transition metal (TM) atoms enables precise modulation of both structural and catalytic characteristics. The structures and electronic properties of Salen-based ligands (TMC18H12N4O2) have been investigated using density functional theory (DFT). The results suggest that only Y-doped complexes (YC18H12N4O2) exhibit significant out-of-plane deviations from the C18H12N4O2 ligand framework. The TiC18H12N4O2, NiC18H12N4O2, ZrC18H12N4O2, and RuC18H12N4O2 demonstrate superior structural stability compared to their neighbors. The TiC18H12N4O2, CoC18H12N4O2, and ZrC18H12N4O2 exhibit greater embedding energies than their neighbors. The ScC18H12N4O2, CrC18H12N4O2, NiC18H12N4O2, ZnC18H12N4O2, YC18H12N4O2, MoC18H12N4O2, PdC18H12N4O2 and CdC18H12N4O2 display elevated kinetic stability compared to adjacent TMC18H12N4O2. The ScC18H12N4O2 and YC18H12N4O2 exhibit greater Mulliken charges than their neighbors. The TM-d orbitals (TM = Ti, V, Cr, Mn, Fe, Co, and Cu) of the TMC18H12N4O2 significantly affect the Fermi level. These findings provide molecular-level guidance for optimizing Salen-MOF catalysts in energy conversion and fine chemical synthesis applications.
{"title":"Structures and electronic properties of the transition metal-modified salen-based ligand for metal organic frameworks","authors":"Shu-Qi Yang, Zhi Li","doi":"10.1016/j.ssc.2026.116330","DOIUrl":"10.1016/j.ssc.2026.116330","url":null,"abstract":"<div><div>Salen-based metal organic frameworks (MOFs) have emerged as exceptional catalyst platforms due to their remarkable activity and tunable properties. The strategic incorporation of transition metal (TM) atoms enables precise modulation of both structural and catalytic characteristics. The structures and electronic properties of Salen-based ligands (TMC<sub>18</sub>H<sub>12</sub>N<sub>4</sub>O<sub>2</sub>) have been investigated using density functional theory (DFT). The results suggest that only Y-doped complexes (YC<sub>18</sub>H<sub>12</sub>N<sub>4</sub>O<sub>2</sub>) exhibit significant out-of-plane deviations from the C<sub>18</sub>H<sub>12</sub>N<sub>4</sub>O<sub>2</sub> ligand framework. The TiC<sub>18</sub>H<sub>12</sub>N<sub>4</sub>O<sub>2</sub>, NiC<sub>18</sub>H<sub>12</sub>N<sub>4</sub>O<sub>2</sub>, ZrC<sub>18</sub>H<sub>12</sub>N<sub>4</sub>O<sub>2</sub>, and RuC<sub>18</sub>H<sub>12</sub>N<sub>4</sub>O<sub>2</sub> demonstrate superior structural stability compared to their neighbors. The TiC<sub>18</sub>H<sub>12</sub>N<sub>4</sub>O<sub>2</sub>, CoC<sub>18</sub>H<sub>12</sub>N<sub>4</sub>O<sub>2</sub>, and ZrC<sub>18</sub>H<sub>12</sub>N<sub>4</sub>O<sub>2</sub> exhibit greater embedding energies than their neighbors. The ScC<sub>18</sub>H<sub>12</sub>N<sub>4</sub>O<sub>2</sub>, CrC<sub>18</sub>H<sub>12</sub>N<sub>4</sub>O<sub>2</sub>, NiC<sub>18</sub>H<sub>12</sub>N<sub>4</sub>O<sub>2</sub>, ZnC<sub>18</sub>H<sub>12</sub>N<sub>4</sub>O<sub>2</sub>, YC<sub>18</sub>H<sub>12</sub>N<sub>4</sub>O<sub>2</sub>, MoC<sub>18</sub>H<sub>12</sub>N<sub>4</sub>O<sub>2</sub>, PdC<sub>18</sub>H<sub>12</sub>N<sub>4</sub>O<sub>2</sub> and CdC<sub>18</sub>H<sub>12</sub>N<sub>4</sub>O<sub>2</sub> display elevated kinetic stability compared to adjacent TMC<sub>18</sub>H<sub>12</sub>N<sub>4</sub>O<sub>2</sub>. The ScC<sub>18</sub>H<sub>12</sub>N<sub>4</sub>O<sub>2</sub> and YC<sub>18</sub>H<sub>12</sub>N<sub>4</sub>O<sub>2</sub> exhibit greater Mulliken charges than their neighbors. The TM-<em>d</em> orbitals (TM = Ti, V, Cr, Mn, Fe, Co, and Cu) of the TMC<sub>18</sub>H<sub>12</sub>N<sub>4</sub>O<sub>2</sub> significantly affect the Fermi level. These findings provide molecular-level guidance for optimizing Salen-MOF catalysts in energy conversion and fine chemical synthesis applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116330"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034779","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 : 2026-02-01Epub 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":"2026-02-01","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}
Nd-doped BiFeO3 (Nd–BFO) nanoparticles were successfully synthesized via microwave-assisted combustion and sol–gel methods, and their structural, optical, and electrochemical properties were systematically investigated. X-ray diffraction confirmed the formation of a pure rhombohedral perovskite phase. UV–Vis spectroscopy revealed two distinct absorption edges, corresponding to charge transfer and crystal field transitions, respectively, with a direct band gap of 2.59 eV. Electrochemical studies performed in 3 M KOH electrolyte demonstrated typical pseudocapacitive behavior with enhanced redox activity for Nd-BFO. The Nd-BFO electrode exhibited a specific capacitance of 24 F/g at 2 A/g, with superior energy density (1.5 Wh/kg) and lower charge transfer resistance compared to undoped BFO. Moreover, the Nd–BFO electrode retained 80 % of its capacitance and maintained 85 % coulombic efficiency after 2000 cycles, highlighting its good electrochemical reversibility and stability. These results suggest that Nd doping effectively enhances the electrical conductivity, ion diffusion and electrochemical performance of BiFeO3, making Nd- BFO a promising electrode material for next-generation pseudocapacitor devices.
采用微波辅助燃烧和溶胶-凝胶法制备了nd掺杂BiFeO3纳米粒子，并对其结构、光学和电化学性能进行了系统研究。x射线衍射证实形成了纯菱形钙钛矿相。紫外可见光谱显示了两个明显的吸收边，分别对应于电荷转移和晶体场跃迁，直接带隙为2.59 eV。在3 M KOH电解液中进行的电化学研究表明，Nd-BFO具有典型的赝电容行为和增强的氧化还原活性。Nd-BFO电极在2 a /g时的比电容为24 F/g，与未掺杂的BFO相比，具有更高的能量密度（1.5 Wh/kg）和更低的电荷转移电阻。此外，经过2000次循环后，Nd-BFO电极保持了80%的电容和85%的库仑效率，突出了其良好的电化学可逆性和稳定性。这些结果表明，Nd掺杂有效地提高了BiFeO3的电导率、离子扩散和电化学性能，使Nd- BFO成为下一代伪电容器器件中有前景的电极材料。
{"title":"Effect of Nd doping on the structural and electrochemical behaviour of BiFeO3 nanoparticles","authors":"Uma Venkat , Abirami Selvakumar , Vijayalakshmi Pandurangan , Perumal Seenuvasakumaran , Vigneshwaran Baskaran","doi":"10.1016/j.ssc.2025.116251","DOIUrl":"10.1016/j.ssc.2025.116251","url":null,"abstract":"<div><div>Nd-doped BiFeO<sub>3</sub> (Nd–BFO) nanoparticles were successfully synthesized via microwave-assisted combustion and sol–gel methods, and their structural, optical, and electrochemical properties were systematically investigated. X-ray diffraction confirmed the formation of a pure rhombohedral perovskite phase. UV–Vis spectroscopy revealed two distinct absorption edges, corresponding to charge transfer and crystal field transitions, respectively, with a direct band gap of 2.59 eV. Electrochemical studies performed in 3 M KOH electrolyte demonstrated typical pseudocapacitive behavior with enhanced redox activity for Nd-BFO. The Nd-BFO electrode exhibited a specific capacitance of 24 F/g at 2 A/g, with superior energy density (1.5 Wh/kg) and lower charge transfer resistance compared to undoped BFO. Moreover, the Nd–BFO electrode retained 80 % of its capacitance and maintained 85 % coulombic efficiency after 2000 cycles, highlighting its good electrochemical reversibility and stability. These results suggest that Nd doping effectively enhances the electrical conductivity, ion diffusion and electrochemical performance of BiFeO<sub>3</sub>, making Nd- BFO a promising electrode material for next-generation pseudocapacitor devices.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"408 ","pages":"Article 116251"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145532760","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 : 2026-02-01Epub Date: 2025-12-10DOI: 10.1016/j.ssc.2025.116280
Howaida Mansour , Nada Alfryyan , B. Alshahrani , M.S. Al-Buriahi , Z.A. Alrowaili
Researchers have been investigating new alloys such as CoZrVx in order to achieve higher levels of performance. The present study examines the gamma attenuation characteristics of CoZrVx alloys through WinXCOM simulations, with the goal of improving our comprehension of their effectiveness as radiation barriers. We use advanced computational modeling and analysis to understand how the alloy can reduce gamma radiation. This is important for its use in nuclear medicine, aerospace, and industrial applications. The findings demonstrate the potential of CoZrVx alloys as effective materials for shielding against radiation in future technologies. In addition, this research goes beyond traditional alloy testing by combining modern modeling approaches with practical gamma dose rate predictions. The alloys' Effective Atomic Number (Zeff), Electron Density (Neff), Mass attenuation coefficient (MAC), Mass energy-absorption coefficient (MEAC), gamma ray constant, gamma dose rate and exposure buildup factor (EBF) are also evaluated, so it is providing further insights into their interactions. Through the comparison of theoretical predictions and actual data, we develop a strong framework for assessing the performance of CoZrVx alloys in various radiation environments. This technique not only confirms the effectiveness of the materials but also establishes the foundation for enhancing the composition of materials to fulfill unique shielding needs in different radiation situations. This study ultimately enhances the field of radiation protection by utilizing novel alloy design and simulation-based assessment approaches.
{"title":"Gamma radiation attenuation factors of Zr-alloys for advanced shielding applications","authors":"Howaida Mansour , Nada Alfryyan , B. Alshahrani , M.S. Al-Buriahi , Z.A. Alrowaili","doi":"10.1016/j.ssc.2025.116280","DOIUrl":"10.1016/j.ssc.2025.116280","url":null,"abstract":"<div><div>Researchers have been investigating new alloys such as CoZrVx in order to achieve higher levels of performance. The present study examines the gamma attenuation characteristics of CoZrVx alloys through WinXCOM simulations, with the goal of improving our comprehension of their effectiveness as radiation barriers. We use advanced computational modeling and analysis to understand how the alloy can reduce gamma radiation. This is important for its use in nuclear medicine, aerospace, and industrial applications. The findings demonstrate the potential of CoZrVx alloys as effective materials for shielding against radiation in future technologies. In addition, this research goes beyond traditional alloy testing by combining modern modeling approaches with practical gamma dose rate predictions. The alloys' Effective Atomic Number (Z<sub>eff</sub>), Electron Density (N<sub>eff</sub>), Mass attenuation coefficient (MAC), Mass energy-absorption coefficient (MEAC), gamma ray constant, gamma dose rate and exposure buildup factor (EBF) are also evaluated, so it is providing further insights into their interactions. Through the comparison of theoretical predictions and actual data, we develop a strong framework for assessing the performance of CoZrVx alloys in various radiation environments. This technique not only confirms the effectiveness of the materials but also establishes the foundation for enhancing the composition of materials to fulfill unique shielding needs in different radiation situations. This study ultimately enhances the field of radiation protection by utilizing novel alloy design and simulation-based assessment approaches.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116280"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145797243","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 : 2026-02-01Epub Date: 2025-12-06DOI: 10.1016/j.ssc.2025.116274
Mingyang Li , Ming Gao , Shuxin Yao , Jingzhi Zhou , Ping Peng , Xianglei Dong
In this study, the solid-liquid interfacial energy and its anisotropy were quantitatively calculated in the U-Mo alloy system by using molecular dynamics simulations combined with the capillary wave method. After determining the equilibrium phase composition via Monte Carlo molecular dynamics, the interface location was identified using order parameters. The interfacial stiffness was extracted by fitting the relationship between the Fourier transform of the interface height and the wave number k, i.e., . The results show that the average interfacial energy increases with temperature (from 139.2 mJ/m2 at 1450 K to 159.7 mJ/m2 at 1600 K), and the of the U-Mo alloy is higher than that of pure U (106.2 mJ/m2). The interfacial energy satisfies the anisotropy rule < . The anisotropy parameters (0.0066–0.0085) and (0.0012–0.0019) reveal the crystal orientation sensitivity of the interfacial stiffness and the anisotropy of different crystal planes, which can provide key parameters for phase-field simulations.
{"title":"Molecular dynamics calculation of solid liquid interfacial energy and anisotropy in U-Mo alloy system","authors":"Mingyang Li , Ming Gao , Shuxin Yao , Jingzhi Zhou , Ping Peng , Xianglei Dong","doi":"10.1016/j.ssc.2025.116274","DOIUrl":"10.1016/j.ssc.2025.116274","url":null,"abstract":"<div><div>In this study, the solid-liquid interfacial energy and its anisotropy were quantitatively calculated in the U-Mo alloy system by using molecular dynamics simulations combined with the capillary wave method. After determining the equilibrium phase composition via Monte Carlo molecular dynamics, the interface location was identified using order parameters. The interfacial stiffness was extracted by fitting the relationship between the Fourier transform of the interface height and the wave number k, i.e., <span><math><mrow><msup><mrow><mo>|</mo><mrow><mi>A</mi><mrow><mo>(</mo><mi>k</mi><mo>)</mo></mrow></mrow><mo>|</mo></mrow><mn>2</mn></msup><mo>∝</mo><msup><mi>k</mi><mrow><mo>−</mo><mn>2</mn></mrow></msup></mrow></math></span>. The results show that the average interfacial energy <span><math><mrow><msub><mi>γ</mi><mn>0</mn></msub></mrow></math></span> increases with temperature (from 139.2 mJ/m<sup>2</sup> at 1450 K to 159.7 mJ/m<sup>2</sup> at 1600 K), and the <span><math><mrow><msub><mi>γ</mi><mn>0</mn></msub></mrow></math></span> of the U-Mo alloy is higher than that of pure U (106.2 mJ/m<sup>2</sup>). The interfacial energy satisfies the anisotropy rule <span><math><mrow><msub><mi>γ</mi><mn>110</mn></msub><mo>≈</mo><msub><mi>γ</mi><mn>111</mn></msub></mrow></math></span> < <span><math><mrow><msub><mi>γ</mi><mn>100</mn></msub></mrow></math></span>. The anisotropy parameters <span><math><mrow><msub><mi>ε</mi><mn>1</mn></msub></mrow></math></span> (0.0066–0.0085) and <span><math><mrow><msub><mi>ε</mi><mn>2</mn></msub></mrow></math></span> (0.0012–0.0019) reveal the crystal orientation sensitivity of the interfacial stiffness and the anisotropy of different crystal planes, which can provide key parameters for phase-field simulations.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116274"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145797293","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 : 2026-02-01Epub Date: 2026-01-08DOI: 10.1016/j.ssc.2026.116313
Weiwei Sha , Junju Zhang , Li Li , Yi Cai , Guanghui Hao
Vacuum channel GaAs photocathode assemblies, mainly known for their high emission current and enhanced structural stability, are capable of meeting the emission current requirements for specific terahertz vacuum devices. They commonly serve as a valuable reference for designing electron sources in both terahertz vacuum applications and large-scale scientific instruments. The geometries of the channels vary significantly, and to explore the impact of various channel designs on electron emission performance, this investigation employs CST simulation software to model and analyze the electron emission characteristics of five distinct channel geometries: rectangular, inverted trapezoidal, inverted triangular, trapezoidal, and arc-shaped channel structures. The simulation results indicate that the configuration of vacuum channel structures markedly influences collection efficiency. The arc-shaped channel structure exhibits the highest collection efficiency of 98.34 %, demonstrating a strong emission capability. Additionally, the concept of average emission angle is introduced to further characterize the emission performance of the cathode assembly. The inverted triangular channel surface presents the largest average emission angle of 22.1996°, although it exhibits the lowest collection current of 0.0067 mA, suggesting a relatively weaker emission capability. The insights garnered from this investigation lay a solid foundation for the surface process design of GaAs-based photocathodes.
{"title":"An in-depth study of the impact of diverse vacuum channel geometries on enhancing photoelectron emission performance in photocathodes","authors":"Weiwei Sha , Junju Zhang , Li Li , Yi Cai , Guanghui Hao","doi":"10.1016/j.ssc.2026.116313","DOIUrl":"10.1016/j.ssc.2026.116313","url":null,"abstract":"<div><div>Vacuum channel GaAs photocathode assemblies, mainly known for their high emission current and enhanced structural stability, are capable of meeting the emission current requirements for specific terahertz vacuum devices. They commonly serve as a valuable reference for designing electron sources in both terahertz vacuum applications and large-scale scientific instruments. The geometries of the channels vary significantly, and to explore the impact of various channel designs on electron emission performance, this investigation employs CST simulation software to model and analyze the electron emission characteristics of five distinct channel geometries: rectangular, inverted trapezoidal, inverted triangular, trapezoidal, and arc-shaped channel structures. The simulation results indicate that the configuration of vacuum channel structures markedly influences collection efficiency. The arc-shaped channel structure exhibits the highest collection efficiency of 98.34 %, demonstrating a strong emission capability. Additionally, the concept of average emission angle is introduced to further characterize the emission performance of the cathode assembly. The inverted triangular channel surface presents the largest average emission angle of 22.1996°, although it exhibits the lowest collection current of 0.0067 mA, suggesting a relatively weaker emission capability. The insights garnered from this investigation lay a solid foundation for the surface process design of GaAs-based photocathodes.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116313"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921123","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 : 2026-02-01Epub Date: 2026-01-06DOI: 10.1016/j.ssc.2026.116318
Navinder Singh
We present a calculation of the imaginary part of the polarizability of a Wigner crystal using the Fluctuation–Dissipation theorem. The oscillations of the localized electrons about their equilibrium positions are treated in the harmonic approximation and the electric dipole-moment–dipole-moment correlator is computed by a normal mode expansion. The amplitudes and phases of the different normal modes are assumed to be statistically independent. In the first case, polarizability is computed in the high temperature limit, (here, is the Wigner frequency, analogous to the Debye frequency of the phonon case). In the second case, a general expression (valid both at high and low temperature limits) is obtained using a phenomenological damping model. The connection between our general expression and that of the Lorentz oscillator model is discussed. It turns out that the Wigner crystal would be transparent for applied frequencies greater than the Wigner frequency. A standard ellipsometry set-up can test the predictions of the theory.
{"title":"Polarizability of a Wigner crystal","authors":"Navinder Singh","doi":"10.1016/j.ssc.2026.116318","DOIUrl":"10.1016/j.ssc.2026.116318","url":null,"abstract":"<div><div>We present a calculation of the imaginary part of the polarizability of a Wigner crystal using the Fluctuation–Dissipation theorem. The oscillations of the localized electrons about their equilibrium positions are treated in the harmonic approximation and the electric dipole-moment–dipole-moment correlator is computed by a normal mode expansion. The amplitudes and phases of the different normal modes are assumed to be statistically independent. In the first case, polarizability is computed in the high temperature limit, <span><math><mrow><msub><mrow><mi>k</mi></mrow><mrow><mi>B</mi></mrow></msub><mi>T</mi><mo>></mo><mo>></mo><mo>ħ</mo><msub><mrow><mi>Ω</mi></mrow><mrow><mi>W</mi></mrow></msub></mrow></math></span> (here, <span><math><msub><mrow><mi>Ω</mi></mrow><mrow><mi>W</mi></mrow></msub></math></span> is the Wigner frequency, analogous to the Debye frequency of the phonon case). In the second case, a general expression (valid both at high and low temperature limits) is obtained using a phenomenological damping model. The connection between our general expression and that of the Lorentz oscillator model is discussed. It turns out that the Wigner crystal would be transparent for applied frequencies greater than the Wigner frequency. A standard ellipsometry set-up can test the predictions of the theory.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116318"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921198","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}
Neodymium ions' impacts on the thermal, structural, magnetic, optical, electrical, stability, and ferroelectric properties of zinc ferrite nanoparticles made with aloevera juice as fuel are demonstrated in the current study. The produced nanomaterial is thermally stable up to 500 °C. Primarily single-phase cubic spinel structure (space group Fd m) is shown by the XRD patterns, while at higher dopant concentrations, a secondary phase of NdFeO3 found. The crystallite size was calculated using the Williamson-Hall plot, which shows that the size decreases from 85.69 to 33.44 nm with the addition of Nd3+ ions. A scanning electron microscope analysis of grain size found to be decline. When Nd-ion is substituted, the band gap is found to increase from 1.80 eV to 2.06 eV for the indirect bandgap and from 2.26 eV to 2.96 eV for the direct bandgap. The material's stability in biomedical applications was evaluated using zeta measurements, which revealed that stability rose with substitution. The addition of a Nd ion increased the saturation magnetization from 1.51 emu/g to 22.13 emu/g and the coercivity from 651 Oe to 267.43 Oe. Drastic decrement in Curie temperature from 419 °C to 329 °C with substitution of Nd-ion. The produced materials exhibit multifunctional properties as a result of the ferroelectric study's support for the alteration of structural parameters brought about by Nd-ion replacement. The higher the concentration of Nd, the lower the absorbance observed, suggesting a dose-dependent antioxidant effect. Thus, Nd3+ substituted zinc ferrite's enhanced optoelectronic, magnetic, and ferroelectric characteristics underscore the new opportunities for this technologically relevant material production using aloe vera as fuel.
{"title":"Enhanced antioxidant and photocatalytic performance, Curie temperature, magneto-ferroelectric, opto-electronic of Nd-doped zinc ferrite nanomaterials synthesized via aloe vera-mediated green route for multifunctional applications","authors":"Nishu Nilam , Rakesh Kumar Singh , Anuradha Muskan , Rekha Kumari , Prince Kumar , Nishant Kumar , Shikha Bharti","doi":"10.1016/j.ssc.2026.116315","DOIUrl":"10.1016/j.ssc.2026.116315","url":null,"abstract":"<div><div>Neodymium ions' impacts on the thermal, structural, magnetic, optical, electrical, stability, and ferroelectric properties of zinc ferrite nanoparticles made with aloevera juice as fuel are demonstrated in the current study. The produced nanomaterial is thermally stable up to 500 °C. Primarily single-phase cubic spinel structure (space group Fd <span><math><mrow><mover><mn>3</mn><mo>‾</mo></mover></mrow></math></span> m) is shown by the XRD patterns, while at higher dopant concentrations, a secondary phase of NdFeO<sub>3</sub> found. The crystallite size was calculated using the Williamson-Hall plot, which shows that the size decreases from 85.69 to 33.44 nm with the addition of Nd<sup>3+</sup> ions. A scanning electron microscope analysis of grain size found to be decline. When Nd-ion is substituted, the band gap is found to increase from 1.80 eV to 2.06 eV for the indirect bandgap and from 2.26 eV to 2.96 eV for the direct bandgap. The material's stability in biomedical applications was evaluated using zeta measurements, which revealed that stability rose with substitution. The addition of a Nd ion increased the saturation magnetization from 1.51 emu/g to 22.13 emu/g and the coercivity from 651 Oe to 267.43 Oe. Drastic decrement in Curie temperature from 419 °C to 329 °C with substitution of Nd-ion. The produced materials exhibit multifunctional properties as a result of the ferroelectric study's support for the alteration of structural parameters brought about by Nd-ion replacement. The higher the concentration of Nd, the lower the absorbance observed, suggesting a dose-dependent antioxidant effect. Thus, Nd<sup>3+</sup> substituted zinc ferrite's enhanced optoelectronic, magnetic, and ferroelectric characteristics underscore the new opportunities for this technologically relevant material production using aloe vera as fuel.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116315"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034778","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 : 2026-02-01Epub Date: 2025-12-04DOI: 10.1016/j.ssc.2025.116275
Terufumi Yokota
The mean-field 10-state Potts glass model is studied focusing attention on the formation of metastable glassy states by rapid quenching Monte Carlo simulations. Metastable glassy state can be obtained by the rapid quenching in the model with a ferromagnetic interaction , in which the ferromagnetic state is the equilibrium ordered state. For a smaller value of , the system changes from a paramagnetic state to the ferromagnetic one and makes another change to a glassy state by annealing. For an even smaller value of , the glassy state changes to another glassy state at a lower temperature.
{"title":"Glassy states by rapid quenching in a mean-field Potts glass model","authors":"Terufumi Yokota","doi":"10.1016/j.ssc.2025.116275","DOIUrl":"10.1016/j.ssc.2025.116275","url":null,"abstract":"<div><div>The mean-field 10-state Potts glass model is studied focusing attention on the formation of metastable glassy states by rapid quenching Monte Carlo simulations. Metastable glassy state can be obtained by the rapid quenching in the model with a ferromagnetic interaction <span><math><msub><mrow><mi>J</mi></mrow><mrow><mn>0</mn></mrow></msub></math></span>, in which the ferromagnetic state is the equilibrium ordered state. For a smaller value of <span><math><msub><mrow><mi>J</mi></mrow><mrow><mn>0</mn></mrow></msub></math></span>, the system changes from a paramagnetic state to the ferromagnetic one and makes another change to a glassy state by annealing. For an even smaller value of <span><math><msub><mrow><mi>J</mi></mrow><mrow><mn>0</mn></mrow></msub></math></span>, the glassy state changes to another glassy state at a lower temperature.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116275"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692264","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 : 2026-02-01Epub Date: 2026-01-13DOI: 10.1016/j.ssc.2026.116325
A. Fakkahi , A. Naifar , H. Azmi , M. Jaouane , K. Hasanirokh , A. Sali , A. Ed-Dahmouny , K. El-Bakkari , R. Arraoui , M. Jaafar , Salim Elotmani , J. El-Hamouchi , A. Mazouz
In this work, we theoretically investigate the second harmonic generation (SHG) in multilayered spherical quantum dots (MSQDs) subjected to an external magnetic field, with a particular focus on the influence of geometrical parameters. The electronic states and wave functions are obtained by solving the time-independent Schrödinger equation within the effective mass approximation using the finite element method (FEM). This numerical framework allows us to accurately model the complex potential profile and quantum confinement of MSQDs with varying core, shell, and well dimensions. The SHG coefficient is computed using the compact density matrix formalism, taking into account the intersubband transitions between confined states. Our results reveal a strong dependence of the SHG response on both the structural configuration and the strength of the applied magnetic field. In particular, we observe that tuning the geometrical sizes significantly shifts the resonance peaks and alters the magnitude of the nonlinear optical response. These findings highlight the critical role of size modulation and magnetic field effects in optimizing SHG efficiency in quantum dot-based optoelectronic devices.
{"title":"Study of geometric influence on second harmonic generation in spherical quantum dot heterostructures under magnetic field","authors":"A. Fakkahi , A. Naifar , H. Azmi , M. Jaouane , K. Hasanirokh , A. Sali , A. Ed-Dahmouny , K. El-Bakkari , R. Arraoui , M. Jaafar , Salim Elotmani , J. El-Hamouchi , A. Mazouz","doi":"10.1016/j.ssc.2026.116325","DOIUrl":"10.1016/j.ssc.2026.116325","url":null,"abstract":"<div><div>In this work, we theoretically investigate the second harmonic generation (SHG) in multilayered spherical quantum dots (MSQDs) subjected to an external magnetic field, with a particular focus on the influence of geometrical parameters. The electronic states and wave functions are obtained by solving the time-independent Schrödinger equation within the effective mass approximation using the finite element method (FEM). This numerical framework allows us to accurately model the complex potential profile and quantum confinement of MSQDs with varying core, shell, and well dimensions. The SHG coefficient is computed using the compact density matrix formalism, taking into account the intersubband transitions between confined states. Our results reveal a strong dependence of the SHG response on both the structural configuration and the strength of the applied magnetic field. In particular, we observe that tuning the geometrical sizes significantly shifts the resonance peaks and alters the magnitude of the nonlinear optical response. These findings highlight the critical role of size modulation and magnetic field effects in optimizing SHG efficiency in quantum dot-based optoelectronic devices.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116325"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145972811","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}
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