Crystal Research and Technology最新文献_第7页

Lattice Relaxations in Bixbyite-Structured Rare-Earth Sesquioxides bixite结构稀土倍半氧化物中的晶格弛豫

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-06-25 DOI: 10.1002/crat.70116

Kurt E. Sickafus, Blas P. Uberuaga

{"title":"Lattice Relaxations in Bixbyite-Structured Rare-Earth Sesquioxides","authors":"Kurt E. Sickafus, Blas P. Uberuaga","doi":"10.1002/crat.70116","DOIUrl":"https://doi.org/10.1002/crat.70116","url":null,"abstract":"This report examines atomic relaxations in rare-earth sesquioxides with the cubic bixbyite crystal structure. In particular, the experimentally determined unit cell atom positions in bixbyite compounds are compared to “ideal” bixbyite atom positions, where the concept of ideality is based on similarities between the bixbyite and fluorite crystal structures. Analyses indicate that all rare-earth sesquioxide compounds deviate from ideality in similar ways and that there is a trend wherein the magnitudes of these atomic deviations decrease with increasing cationic size. The deviations from an ideal, fluorite-like structure produce highly distorted coordination polyhedra and variations in metal-oxygen bond lengths. A modified bond valence sum analysis revealed that the first nearest neighbor cation-anion bond length variations lead to large (20%) variations in cation-anion bond strength. This report also provides a qualitative analysis regarding the accuracy of atomic relaxed deviation parameters, based on x-ray diffraction measurements. The analysis indicates that uncertainties in the accuracy of measured oxygen relaxed deviation parameters in bixbyite sesquioxides are likely much greater than the published uncertainties.","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 6","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/crat.70116","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148324359","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Nd (Sm) Doped Ca Aluminate Nanoflakes as Efficient Photocatlytic Materials for Crystal Violet Degradation Nd （Sm）掺杂铝酸钙纳米片作为高效光催化材料降解结晶紫

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-06-15 DOI: 10.1002/crat.70124

Yuetong Chang, Zhao Chen, Weijia Xing, Hui Zhang, Zhengyu Cai, Lizhai Pei

{"title":"Nd (Sm) Doped Ca Aluminate Nanoflakes as Efficient Photocatlytic Materials for Crystal Violet Degradation","authors":"Yuetong Chang, Zhao Chen, Weijia Xing, Hui Zhang, Zhengyu Cai, Lizhai Pei","doi":"10.1002/crat.70124","DOIUrl":"https://doi.org/10.1002/crat.70124","url":null,"abstract":"<div>\u0000 \u0000 A simple route was developed to synthesize Nd (Sm) doped Ca aluminate nanoflakes with polycrystalline structures. Different techniques were applied for analyzing the structure, morphology, optical, and photocatalytic properties of the Nd (Sm) doped Ca aluminate nanoflakes. Nd and Sm in the doped Ca aluminate nanoflakes exist in the form of hexagonal NdAl11O18 and tetragonal SmCaAl3O7 structures. Nd (Sm) dopants inhibit the growth of the Ca aluminate nanoflakes and induce the formation of the irregular nanoscale particles. Nd (Sm) doping obviously enhances the light absorption of the Ca aluminate nanoflakes and decreases the band gap. The band gap of 8 wt.% Nd (Sm) doped Ca aluminate nanoflakes decreases to 3.35 eV (Nd doping) and 3.34 eV (Sm doping), respectively. Photoluminescence spectra show that the Nd (Sm) doping inhibits the recombination of the photo-induced electron-hole pairs. Nd (Sm) doped Ca aluminate nanoflakes show enhanced catalytic activity towards crystal violet due to the enhanced ultraviolet light absorption ability, reduced band gap and recombination efficiency of the photo-induced electron-hole pairs.\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 6","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148281980","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Grain Morphology and Its Influence on Nonlinear Conversion Efficiency of Random Quasi-Phase Matching in Polycrystalline ZnTe Materials: A Detailed Monte-Carlo Simulation Study 晶粒形态及其对多晶ZnTe材料随机准相匹配非线性转换效率的影响：详细的蒙特卡罗模拟研究

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-06-15 DOI: 10.1002/crat.70120

Hemant Kumar, Minakshi Deb Barma, Sumita Deb, Sujit Paul

{"title":"Grain Morphology and Its Influence on Nonlinear Conversion Efficiency of Random Quasi-Phase Matching in Polycrystalline ZnTe Materials: A Detailed Monte-Carlo Simulation Study","authors":"Hemant Kumar, Minakshi Deb Barma, Sumita Deb, Sujit Paul","doi":"10.1002/crat.70120","DOIUrl":"https://doi.org/10.1002/crat.70120","url":null,"abstract":"<div>\u0000 \u0000 In polycrystalline materials, random quasi-phase matching (RQPM) has been regarded as a crucial method for nonlinear optical frequency conversion, particularly in the production of broad bandwidth using femtosecond lasers. Here a second harmonic generation (SHG) is performed in a disordered polycrystalline isotropic material based on the RQPM technique. In this work, a realistic grain growth model has been generated using Neper software for the generation of the second harmonic (SH). The SHG conversion output of every grain size has been analyzed by considering variation in the mean and standard deviation. The random crystal grain orientation has also been considered. The present work also investigates the impacts of fundamental wavelength variation in SH power generation and wideband tuning. The obtained results show that statistical and nonlinear optical laws enhance RQPM theory and provide criteria for polycrystalline material processing for nonlinear applications. Importantly, the wavelength-dependent response of Zinc Telluride (ZnTe) demonstrates that this morphology-driven tuning enables selective enhancement of SHG within atmospheric transmission windows (3–5 µm and extended mid-infrared (MIR) regions), highlighting its potential for infrared sensing and communication applications. The overall conversion efficiencies using ZnTe crystal as the polycrystalline material are 2.06% for the first model–(a), 2.65% for the second model–(b), and 2.31% for the third model–(c).\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 6","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148281977","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Effect of Temperature, Stirring Rate, and pH on Ammonium Sulfate Crystallization Under the Action of Ammonium Fluoride and Ammonium Chloride 温度、搅拌速率和pH对氟化铵和氯化铵作用下硫酸铵结晶的影响

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-06-15 DOI: 10.1002/crat.70121

Wei Li, Bangfu Huang, Yihang Shi, Kui Zheng

{"title":"Effect of Temperature, Stirring Rate, and pH on Ammonium Sulfate Crystallization Under the Action of Ammonium Fluoride and Ammonium Chloride","authors":"Wei Li, Bangfu Huang, Yihang Shi, Kui Zheng","doi":"10.1002/crat.70121","DOIUrl":"https://doi.org/10.1002/crat.70121","url":null,"abstract":"<div>\u0000 \u0000 To investigate the influencing factors and mechanisms of ammonium sulfate mother liquor crystallization under the action of ammonium fluoride and ammonium chloride, this study employed laser diffraction and evaporation crystallization methods. Under varying ratios of ammonium fluoride to ammonium chloride, temperatures, stirring speeds, and pH conditions, the width of the ammonium sulfate crystallization metastable zone, crystallization yield, particle size distribution, and crystal morphology were examined. Results indicate that increasing the ammonium chloride ratio accelerates ammonium sulfate precipitation, increases crystal number, inhibits crystal growth, reduces mother liquor crystallization efficiency, and decreases crystallization yield. Conversely, increasing the ammonium fluoride ratio accelerates ammonium sulfate crystal nucleation and growth, shortens crystallization time, enhances mother liquor crystallization efficiency, and improves crystallization yield. At 333.15 K, the average particle size was larger, and the coefficient variation (C.V.) value was smaller. At a stirring speed of 250 rpm, changes in solute molecular diffusion and migration lead to a more uniform solute distribution in the solution. At pH values of 4.5 or 5.0, ion movement in the solution becomes more active. This promotes enhanced binding between NH4+ and SO42− ions, accelerating ammonium sulfate nucleation. Crystal surface growth rates increase, ultimately forming more regular ammonium sulfate crystals.\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 6","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148281979","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synergistic Experimental-Cum-Theoretical Investigation of Supramolecular Interactions in a Novel Binuclear Cu(II) Complex 新型双核Cu（II）配合物中超分子相互作用的协同实验-理论研究

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-06-15 DOI: 10.1002/crat.70122

Tejendra Banana, Ritwik Modak, Arnold L. Rheingold, Saugata Konar, Sesha Vempati, Md. Mehboob Alam

{"title":"Synergistic Experimental-Cum-Theoretical Investigation of Supramolecular Interactions in a Novel Binuclear Cu(II) Complex","authors":"Tejendra Banana, Ritwik Modak, Arnold L. Rheingold, Saugata Konar, Sesha Vempati, Md. Mehboob Alam","doi":"10.1002/crat.70122","DOIUrl":"https://doi.org/10.1002/crat.70122","url":null,"abstract":"<div>\u0000 \u0000 This work presents a comprehensive experimental and computational investigation of the Cu(II)-MPCMA complex (where MPCMA = methyl 5-methylpyrazole-3-carboxylate) CCDC: 869805, focusing on its crystal structure, intermolecular interactions, and surface characteristics. The binuclear coordination compound [Cu2(MPCMA)2Cl2] was synthesized and characterized by single-crystal x-ray diffraction, Raman spectroscopy, and solid-state UV–visible absorption measurements. Crystallographic analysis shows that the Cu(II)-MPCMA complex adopts a distorted octahedral geometry, with MPCMA acting as a bidentate ligand. Density functional theory (DFT) and time-dependent DFT calculations were carried out to probe its electronic and spectroscopic properties. A comparison between computed and experimental bond lengths and angles resulted in good agreement, that supports the reliability of the computational approach. Further, we analyzed Hirshfeld surfaces, which provide detailed insights into close intermolecular contacts and the nature of the dominant interactions.\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 6","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148281978","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Structural, Optical, and Electrical Characterization of ZnO–MnO2 Composite Films for NO2 Gas Sensing Application NO2气敏应用中ZnO-MnO2复合膜的结构、光学和电学表征

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-06-11 DOI: 10.1002/crat.70117

Vaishali T. Salunke, Vikas V. Deshmane, Umesh J. Tupe, Sajid Naeem, Arun V. Patil

{"title":"Structural, Optical, and Electrical Characterization of ZnO–MnO2 Composite Films for NO2 Gas Sensing Application","authors":"Vaishali T. Salunke, Vikas V. Deshmane, Umesh J. Tupe, Sajid Naeem, Arun V. Patil","doi":"10.1002/crat.70117","DOIUrl":"https://doi.org/10.1002/crat.70117","url":null,"abstract":"<div>\u0000 \u0000 ZnO–MnO2 composite thick films were fabricated via a screen-printing technique to investigate the effect of MnO2 concentration (1–11 wt.%) on structural, defect, electrical, and NO2 gas sensing characteristics. X-ray diffraction confirmed the preservation of the hexagonal wurtzite ZnO phase with the incorporation of MnO2 secondary reflections without undesirable impurity phases. Controlled MnO2 addition significantly influenced crystallite refinement, surface morphology, and defect-related states. The 7 wt.% MnO2 composition exhibited the smallest crystallite size (49.39 nm), maximum estimated specific surface area (4.01 m2/g), and enhanced porous microstructure. Optical analysis revealed bandgap modulation from 3.08 to 2.72 eV, indicating defect-induced electronic structure modification. Electrical measurements demonstrated negative temperature coefficient behavior with optimized resistivity and moderate activation energy at 7 wt.% MnO2, favoring efficient charge transport modulation. Gas sensing evaluation showed a maximum sensitivity of 78.35% toward 700 ppm NO2 at 120°C with rapid response (11s) and recovery (58s). The enhanced sensing performance is attributed to synergistic effects of crystallite refinement, defect-induced band modulation, and improved adsorption–desorption kinetics at the ZnO–MnO2 heterointerface. These findings demonstrate that controlled MnO2 incorporation effectively tailors surface reactivity and charge transfer dynamics for low-temperature NO2 detection.\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 6","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148237867","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Issue Information: Crystal Research and Technology 6'2026 发行信息：晶体研究与技术6'2026

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-05-28 DOI: 10.1002/crat.70118

引用次数: 0

Mo-Induced Crystallization Control in Si/CuO Heterojunctions Enabling Tunable Electronic Transport and High-Performance Circular Microcavity Antennas Si/CuO异质结中mo诱导结晶控制，实现可调谐电子输运和高性能圆微腔天线

IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-05-28 DOI: 10.1002/crat.70115

Tareq Zanoon, Atef Fayez Qasrawi, Isam Alawneh, Hazem K. Khanfar

{"title":"Mo-Induced Crystallization Control in Si/CuO Heterojunctions Enabling Tunable Electronic Transport and High-Performance Circular Microcavity Antennas","authors":"Tareq Zanoon, Atef Fayez Qasrawi, Isam Alawneh, Hazem K. Khanfar","doi":"10.1002/crat.70115","DOIUrl":"https://doi.org/10.1002/crat.70115","url":null,"abstract":"<div>\u0000 \u0000 Herein, robust crystallization of thermally evaporated CuO on Si is achieved through the application of Mo-nanosheets, with a 20-nm coating being sufficient to induce monoclinic CuO formation and further increases in Mo thickness producing no measurable change in structural order. Mo-induced tuning of band bending and depletion width in SCM-xx devices is demonstrated at 1 MHz. The capacitance-voltage and Mott–Schottky analyses reveal a non-monotonic capacitance response with strong suppression in SCM-20. In addition, the current-voltage characteristics show increasing voltage-dependent asymmetry with Mo nanosheet thickness. Moreover, an engineered capacitively loaded circular microcavity antenna (CL-CMA) based on a vertically integrated Ag/Si/CuO/Mo/Ag heterostructure exhibits excellent resonance at 2.6, 3.07, and 3.20 GHz as a result of the Mo coating on CuO, with return loss exceeding 40 dB at 3.20 GHz and a bandwidth of 2.25 GHz, values that are promising for high-frequency applications. Furthermore, full-wave electromagnetic simulations examining how Mo thickness influences the RF behavior of Si/CuO structures contacted by Ag electrodes, reveal that a 20-nm Mo layer provides the most efficient impedance matching and deepest S11 minimum. The radiation patterns remain largely unchanged across samples. Overall, the features of the devices are promising for advanced electronic applications.\u0000 </div>","PeriodicalId":48935,"journal":{"name":"Crystal Research and Technology","volume":"61 6","pages":""},"PeriodicalIF":1.9,"publicationDate":"2026-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148097100","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-05-26

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IF 1.9 4区材料科学

Crystal Research and Technology Pub Date : 2026-05-23

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