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Ferromagnetic Diatomic Molecules Consisting of Spin-1/2 and Spin-3/2 由自旋1/2和自旋3/2组成的铁磁双原子分子
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-12-01 DOI: 10.1007/s10948-025-07098-0
Erhan Albayrak

The Bethe lattice (BL) sites are filled with the diatomic molecules consisting of one spin-1/2 and one spin-3/2 atoms, then they are let to interact with the nearest-neighbor (NN) molecules through bilinear exchange interactions. Additionally, they are affected by both an external field, magnetic field H, and an internal one, the crystal field D. The model is then examined in terms of the exact recursion relations (ERR) by studying the temperature fluctuations in magnetizations associated with each type of spin for various coordination numbers q=3, 4, and 6. The phase diagrams are calculated under ferromagnetic (FM) case on the D-temperature planes with zero H, i.e., spontaneous magnetizations. The effects of H on magnetizations are also displayed. The model displays several critical phenomena which may be new to this model; the existence of the first-order phase transition lines and tricritical points (TCP).

在贝特晶格(BL)位上填充由1个自旋-1/2和1个自旋-3/2原子组成的双原子分子,然后让它们通过双线性交换相互作用与最近邻分子相互作用。此外,它们受到外部磁场H和内部磁场晶体场d的影响,然后通过研究不同配位数q= 3,4和6时每种自旋相关的磁化温度波动,根据精确递归关系(ERR)对模型进行检验。在铁磁(FM)情况下,在零H(即自发磁化)的d -温度平面上计算相图。同时还显示了氢对磁化强度的影响。该模型显示了几个关键现象,这些现象对该模型来说可能是新的;一阶相变线和三临界点的存在性。
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引用次数: 0
Optoelectronic Properties of Spin–Orbit Coupled Alkali-Metal Double Perovskites for Renewable Hydrogen and CO₂ Conversion 自旋-轨道耦合碱-金属双钙钛矿用于可再生氢和CO₂转化的光电性质
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-12-01 DOI: 10.1007/s10948-025-07097-1
Mohamed El Amine El Goutni, Mohammed Batouche, Hela Ferjani, Taieb Seddik

The structural, electronic, magnetic, and photocatalytic properties of the vacancy-ordered double perovskites K₂MCl₆ (M = Re, W, Ru, Os) were systematically investigated using first-principles calculations within the WC-GGA, TB-mBJ approaches. The optimized lattice constants show excellent agreement with experimental data, with deviations below 0.5%, confirming the high accuracy of the structural description. Energy–volume analyses for NM, FM, and AFM configurations demonstrate that the ferromagnetic phase is the ground state for all compounds, driven by spin polarization of the B-site d electrons. The calculated magnetic moments further support the robust FM ordering. Electronic band structures and DOS reveal mixed behavior: K₂ReCl₆ exhibits a semiconducting character, whereas K₂WCl₆, K₂RuCl₆, and K₂OsCl₆ display half-metallicity, with metallic states in one spin channel and a finite gap in the opposite one. The TB-mBJ band gaps enhance the reliability of the electronic description. Thermodynamic stability is confirmed through negative formation energies and positive cohesive energies. Band-edge positions evaluated through qualitative electronegativity trends and quantitative spin-polarized electronic calculations indicate favorable alignment for photocatalytic reactions, suggesting potential for water splitting and CO₂ reduction. The combined structural, magnetic, and electronic stability highlights K₂MCl₆ compounds as promising candidates for photocatalysis and spintronic applications.

采用WC-GGA、TB-mBJ等第一性原理计算方法,系统地研究了空位有序双钙钛矿K₂MCl₆(M = Re, W, Ru, Os)的结构、电子、磁性和光催化性能。优化后的晶格常数与实验数据吻合良好,偏差小于0.5%,证实了结构描述的准确性。NM, FM和AFM构型的能量体积分析表明,铁磁相是所有化合物的基态,由b位d电子的自旋极化驱动。计算得到的磁矩进一步支持了鲁棒调频排序。电子能带结构和DOS显示混合行为:K₂ReCl货号为半导体性质,而K₂WCl货号、K₂RuCl货号和K₂OsCl货号为半金属性,在一个自旋通道中存在金属态,在另一个通道中存在有限间隙。TB-mBJ带隙提高了电子描述的可靠性。热力学稳定性通过负的地层能和正的内聚能得到证实。通过定性电负性趋势和定量自旋极化电子计算评估的能带边缘位置表明有利于光催化反应,这表明了水分解和CO₂还原的潜力。这种组合的结构、磁性和电子稳定性突出了K₂MCl₆化合物作为光催化和自旋电子应用的有前途的候选者。
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引用次数: 0
Sustainable Synthesis of NiO Nanoflowers: a Low-Cost Hydrothermal Strategy without Autoclave 可持续合成NiO纳米花:无高压灭菌的低成本水热策略
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-11-28 DOI: 10.1007/s10948-025-07092-6
S. Derbil, S. Mouaci, C. Benchikh Lehoucine, S. Rabia, A. Younes, A. Ait-Kaci, M. Saidi, N. Saidi-Amroun

In this paper, flower-like nickel oxide (NiO) nanostructures were synthesized successfully by a green and cost-effective hydrothermal method. The approach therefore constitutes a hydrothermal-like green process using ordinary laboratory glassware instead of conventional autoclaves. The structural characterization confirmed the existence of a cubic phase of NiO with crystallite average sizes ranging from 41.80 to 89.07 nm, depending on the annealing temperature. Morphological analysis by SEM revealed well-aligned nanoflowers at 300–400 °C, while high-temperature heating led to the deterioration of the hierarchical structure. Raman spectra confirmed the vibrational modes of NiO, and magnetic measurements revealed weak ferromagnetic behavior that was consistent with superparamagnetic properties. These findings are indicative of the potential of flower-like NiO for application in environmental remediation and gas sensing devices.

本文采用一种绿色、经济的水热方法成功合成了花状氧化镍纳米结构。因此,该方法构成了一个类似水热的绿色过程,使用普通的实验室玻璃器皿代替传统的高压灭菌器。结构表征证实了NiO立方相的存在,晶粒平均尺寸随退火温度的变化在41.80 ~ 89.07 nm之间。SEM形貌分析显示,在300-400 °C时,纳米花排列良好,而高温加热导致分层结构恶化。拉曼光谱证实了NiO的振动模式,磁测量显示了与超顺磁性一致的弱铁磁行为。这些发现表明了花状NiO在环境修复和气体传感装置中的应用潜力。
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引用次数: 0
Cation Substitution Effects on Structural, Optical, and Magnetic Evolution in Auto-Combustion Sol-Gel Derived BaCo2 − xNixFe₁6O27 Hexaferrites 自燃烧溶胶-凝胶衍生的BaCo2−xNixFe₁6O27六铁体的结构、光学和磁演化的阳离子取代效应
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-11-26 DOI: 10.1007/s10948-025-07090-8
Zahraa S. Ahmed, Douaa B. Fahad, Mukhlis M. Ismail

Cobalt-substituted barium hexaferrite (BaCo₂Fe₁6O27, x = 0) and its cobalt-nickel co-substituted counterparts (BaCo1.6Ni0.4Fe₁6O27, x = 0.4; and BaCo1.4Ni0.6Fe₁6O27, x = 0.6) were successfully synthesized via the sol-gel auto-combustion method. This synthesis route allowed for homogeneous mixing and yielded phase-pure hexaferrite structures with controlled morphology. Structural analysis confirmed the formation of the W-type hexaferrite phase, while the incorporation of Co²⁺ and Ni²⁺ ions resulted in notable changes in lattice parameters and crystallite size. The microstructure displays notable grain size heterogeneity, densely packed grains, indicative of partial sintering and strong interparticle interactions. FTIR spectroscopy showed the Fe–O stretching vibrations associated with tetrahedral sites remained largely unaffected by variations in nickel and cobalt substituting concentrations. In contrast, the Fe–O stretching modes at octahedral sites exhibited a slight but discernible redshift, indicating subtle modifications in the local bonding environment. UV-Vis spectroscopy demonstrated a redshift in the absorption edge and a reduction in optical bandgap with increasing Ni content, attributed to modifications in the electronic structure. Magnetic measurements revealed significant enhancement in coercivity and saturation magnetization due to the substitution effects, particularly at higher Ni concentrations. The saturation magnetization (Ms) initially decreases from 72 emu/g (x = 0.0) to 66.6 emu/g (x = 0.4) due to Fe³⁺ moment dilution by Co/Ni substitution, then recovers to 71.74 emu/g (x = 0.6) as Ni²⁺’s higher moment and improved spin alignment dominate. The magnetic anisotropy constant (K) mirrors this trend declining from 0.361 × 10⁶ erg/cm³ to 0.145 × 10⁶ erg/cm³ before rebounding to 0.339 × 10⁶ erg/cm³ indicating restored anisotropic stability via spin-orbit coupling at higher substitutions. These findings highlight the potential of Co- and Co/Ni-substituted barium hexaferrites for applications in high-frequency devices, microwave absorption, and magneto-optical systems.

采用溶胶-凝胶自燃烧法成功合成了钴取代六铁酸钡(BaCo₂Fe₁6O27, x = 0)及其钴镍共取代对偶物(BaCo1.6Ni0.4Fe₁6O27, x = 0.4; BaCo1.4Ni0.6Fe₁6O27, x = 0.6)。该合成路线允许均匀混合并产生具有控制形貌的相纯六铁体结构。结构分析证实了w型六铁素体相的形成,而Co 2 +和Ni 2 +离子的掺入导致了晶格参数和晶粒尺寸的显著变化。显微组织表现出明显的晶粒尺寸不均一性,晶粒密集堆积,显示出部分烧结和强的颗粒间相互作用。FTIR光谱显示,Fe-O与四面体位点相关的拉伸振动基本不受镍和钴取代浓度变化的影响。相比之下,八面体位置的Fe-O拉伸模式表现出轻微但可识别的红移,表明局部成键环境发生了微妙的变化。紫外可见光谱显示,随着Ni含量的增加,吸收边出现红移,光学带隙减小,这是由于电子结构的改变。磁性测量显示,由于取代效应,特别是在较高的Ni浓度下,矫顽力和饱和磁化强度显著增强。饱和磁化强度(Ms)最初由72 emu/g (x = 0.0)下降到66.6 emu/g (x = 0.4),这是由于Fe +被Co/Ni取代后的矩稀释作用,随后恢复到71.74 emu/g (x = 0.6),这是由于Ni +的高矩和改进的自旋取向起主导作用。磁各向异性常数(K)反映了这一趋势,从0.361 × 10⁶erg/cm³下降到0.145 × 10⁶erg/cm³,然后反弹到0.339 × 10⁶erg/cm³,表明在高取代位上通过自旋-轨道耦合恢复了各向异性稳定性。这些发现突出了Co和Co/ ni取代的钡六铁氧体在高频器件、微波吸收和磁光系统中的应用潜力。
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引用次数: 0
Superconducting Bridge with Disordered Boundary Layers: A Diode Effect and Temperature Dependencies of Critical Parameters 无序边界层超导桥:二极管效应和临界参数的温度依赖性
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-11-26 DOI: 10.1007/s10948-025-07093-5
P. I. Bezotosnyi, K. A. Dmitrieva

We examine the temperature dependencies of critical parameters and the diode effect in narrow superconducting bridges with disordered boundary layers. The Ginzburg-Landau theory is used to analyze how variations of the temperature and the external magnetic field affect the diode efficiency of the structure. In the considered temperature range ((T ge 0.8 T_C)), the diode efficiency changes slightly with temperature in low magnetic fields. Moreover, with increasing magnetic field, the diode efficiency increases with decreasing temperature and reaches a maximum of 12% at the largest of the considered magnetic fields. Additionally, further disordering of the surface layer, for example via atomic implantation with low-energy argon atoms, could allow the diode efficiency to be increased to 17%.

我们研究了具有无序边界层的窄超导电桥中关键参数的温度依赖性和二极管效应。利用金兹堡-朗道理论分析了温度和外加磁场的变化对二极管效率的影响。在考虑的温度范围内((T ge 0.8 T_C)),二极管效率在低磁场中随温度略有变化。此外,随着磁场的增加,二极管效率随温度的降低而增加,最高可达12% at the largest of the considered magnetic fields. Additionally, further disordering of the surface layer, for example via atomic implantation with low-energy argon atoms, could allow the diode efficiency to be increased to 17%.
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引用次数: 0
B-site Doped Al Modulation of Magnetic and Magnetocaloric Properties of Rare Earth-based Manganese Oxides La0.65Ca0.35MnO3 稀土基锰氧化物La0.65Ca0.35MnO3磁性和磁热学性质的b位掺杂Al调制
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-11-25 DOI: 10.1007/s10948-025-07086-4
Qi Li, Huaijin Ma, Jianjun Zhao, Xin Yang, Xiaoguang Pan, Ying Zhang, Jiawei Xu, Xiang Jin, Hongwei Zhu, Tiezhu Zhang

In this work, the modulation of the magnetic and magnetocaloric properties of the classical La0.65Ca0.35MnO3 system through B-site doping with the non-magnetic element Al has been investigated. Structural studies of La0.65Ca0.35Mn1-xAlxO3 (x = 0.0 and 0.1) reveal that the substitution of Mn3+ by the small-ion-radius Al3+ leads to a decrease in the unit cell volume. Based on density functional theory (DFT), the total density of states (TDOS) and the partial density of states (PDOS) of the system are calculated using the Vienna ab initio Simulation Package (VASP). It is found that the doped system weakens the hybridization between O-2p orbitals and Mn-3d orbitals, which, in turn, directly affects the double-exchange interactions within the system. The Curie temperature (TC) is effectively tuned from 261 to 98 K. Studies on the magnetocaloric effect show that the doped samples exhibit a wider full width at half-maximum temperature region (∆TFWHM), which increases from 30.89 K to 50.65 K (under a 5 T magnetic field). The doped sample demonstrates superior relative cooling power (RCP = 239.44 J·kg−1 for x = 0.0, μ0H = 5 T; 281.45 J·kg⁻1 for x = 0.1, μ0H = 5 T) and refrigerant capacity (RC = 186.82 J·kg−1 for x = 0.0, μ0H = 5 T; 229.76 J·kg⁻1 for x = 0.1, μ0H = 5 T).Based on Landau theory and the magnetocaloric effect, it is found that this series of materials belongs to the type of first-order phase transition, and the continuity of the phase transition is enhanced after doping. The B-site doping of Al has been demonstrated to optimize the magnetocaloric properties of the La0.65Ca0.35MnO3 system.

本文研究了b位掺杂非磁性元素Al对经典La0.65Ca0.35MnO3体系的磁性和磁热学性质的调制。La0.65Ca0.35Mn1-xAlxO3 (x = 0.0和0.1)的结构研究表明,小离子半径的Al3+取代Mn3+导致单元胞体积减小。基于密度泛函理论(DFT),利用Vienna ab initio Simulation Package (VASP)计算了系统的总态密度(TDOS)和偏态密度(PDOS)。发现掺杂体系削弱了O-2p轨道和Mn-3d轨道之间的杂化作用,从而直接影响了体系内的双交换相互作用。居里温度(TC)可以有效地从261 K调节到98 K。磁热效应研究表明,掺杂样品在半最高温区(∆TFWHM)表现出更宽的全宽度,从30.89 K增加到50.65 K(在5 T磁场下)。在x = 0.0, μ0H = 5 T时,该样品显示出优越的相对冷却能力(RCP = 239.44 J·kg - 1; x = 0.1, μ0H = 5 T时,RCP = 281.45 J·kg - 1)和制冷剂容量(x = 0.0, μ0H = 5 T时,RCP = 186.82 J·kg - 1; x = 0.1, μ0H = 5 T时,RCP = 229.76 J·kg - 1)。基于朗道理论和磁热效应,发现该系列材料属于一阶相变类型,掺杂后相变的连续性增强。b位掺杂Al可以优化La0.65Ca0.35MnO3体系的磁热性能。
{"title":"B-site Doped Al Modulation of Magnetic and Magnetocaloric Properties of Rare Earth-based Manganese Oxides La0.65Ca0.35MnO3","authors":"Qi Li,&nbsp;Huaijin Ma,&nbsp;Jianjun Zhao,&nbsp;Xin Yang,&nbsp;Xiaoguang Pan,&nbsp;Ying Zhang,&nbsp;Jiawei Xu,&nbsp;Xiang Jin,&nbsp;Hongwei Zhu,&nbsp;Tiezhu Zhang","doi":"10.1007/s10948-025-07086-4","DOIUrl":"10.1007/s10948-025-07086-4","url":null,"abstract":"<div><p>In this work, the modulation of the magnetic and magnetocaloric properties of the classical La<sub>0.65</sub>Ca<sub>0.35</sub>MnO<sub>3</sub> system through B-site doping with the non-magnetic element Al has been investigated. Structural studies of La<sub>0.65</sub>Ca<sub>0.35</sub>Mn<sub>1-x</sub>Al<sub>x</sub>O<sub>3</sub> (x = 0.0 and 0.1) reveal that the substitution of Mn<sup>3+</sup> by the small-ion-radius Al<sup>3+</sup> leads to a decrease in the unit cell volume. Based on density functional theory (DFT), the total density of states (TDOS) and the partial density of states (PDOS) of the system are calculated using the Vienna ab initio Simulation Package (VASP). It is found that the doped system weakens the hybridization between O-2p orbitals and Mn-3d orbitals, which, in turn, directly affects the double-exchange interactions within the system. The Curie temperature (<i>T</i><sub>C</sub>) is effectively tuned from 261 to 98 K. Studies on the magnetocaloric effect show that the doped samples exhibit a wider full width at half-maximum temperature region (<i>∆T</i><sub>FWHM</sub>), which increases from 30.89 K to 50.65 K (under a 5 T magnetic field). The doped sample demonstrates superior relative cooling power (<i>RCP</i> = 239.44 J·kg<sup>−1</sup> for x = 0.0,<i> μ</i><sub>0</sub><i>H</i> = 5 T; 281.45 J·kg⁻<sup>1</sup> for x = 0.1, <i>μ</i><sub>0</sub><i>H</i> = 5 T) and refrigerant capacity (<i>RC</i> = 186.82 J·kg<sup>−1</sup> for x = 0.0, <i>μ</i><sub>0</sub><i>H</i> = 5 T; 229.76 J·kg⁻<sup>1</sup> for x = 0.1, <i>μ</i><sub>0</sub><i>H</i> = 5 T).Based on Landau theory and the magnetocaloric effect, it is found that this series of materials belongs to the type of first-order phase transition, and the continuity of the phase transition is enhanced after doping. The B-site doping of Al has been demonstrated to optimize the magnetocaloric properties of the La<sub>0.65</sub>Ca<sub>0.35</sub>MnO<sub>3</sub> system.</p></div>","PeriodicalId":669,"journal":{"name":"Journal of Superconductivity and Novel Magnetism","volume":"38 6","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145612502","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Evaluation of Magnetic Properties in Barium Hexaferrites with Iron Deficiency 缺铁钡六铁氧体磁性能的评价
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-11-24 DOI: 10.1007/s10948-025-07063-x
S. Bharadwaj, Y. Kalyanalakshmi, S. Ramesh

Barium hexaferrites (BaFe12-xO19) with iron deficiency (x = 0, 0.4, 0.8, 1.2, 1.6, 2) were synthesized by sol–gel method and then sintered at 1050 °C for 4 h. X-ray diffraction and Rietveld refinement analysis confirms single-phase hexagonal structure belonging to (P{6}_{3}/mmc) space group. Iron (Fe) ion deficiency introduced in the barium hexaferrite causes no structural distortion; however, the grain size was found to increase from 196 to 433 nm. X-ray photoelectron spectroscopy studies show presence of Fe2+ ions with Fe3+ along with oxygen defects, and the presence of metal–oxygen bonds was confirmed using Fourier transform infrared spectroscopy. Highest saturation magnetization and coercivity were observed for iron deficiency with x = 0.4 and x = 2. Deficiency in iron ion sites results in change in Fe2+/Fe3+ ratio, causing possible variations in the site occupation and disruptions in the local exchange interactions, which induce easy rotation of spins attributing to decrease of coercivity with sustained magnetization.

采用溶胶-凝胶法合成了缺铁(x = 0、0.4、0.8、1.2、1.6、2)的六铁体钡(BaFe12-xO19),在1050℃下烧结4 h, x射线衍射和Rietveld细化分析证实其结构为单相六方结构,属于(P{6}_{3}/mmc)空间群。六铁体钡中引入铁(Fe)离子缺乏症不会引起结构畸变;晶粒尺寸从196 nm增大到433 nm。x射线光电子能谱研究表明,Fe2+离子与Fe3+存在氧缺陷,并且利用傅里叶变换红外光谱证实了金属-氧键的存在。x = 0.4和x = 2缺铁时,饱和磁化强度和矫顽力最高。铁离子位的缺乏导致Fe2+/Fe3+比的变化,可能导致位占据的变化和局部交换相互作用的破坏,这导致自旋容易旋转,这是由于持续磁化降低了矫顽力。
{"title":"Evaluation of Magnetic Properties in Barium Hexaferrites with Iron Deficiency","authors":"S. Bharadwaj,&nbsp;Y. Kalyanalakshmi,&nbsp;S. Ramesh","doi":"10.1007/s10948-025-07063-x","DOIUrl":"10.1007/s10948-025-07063-x","url":null,"abstract":"<div><p>Barium hexaferrites (BaFe<sub>12-x</sub>O<sub>19</sub>) with iron deficiency (<i>x</i> = 0, 0.4, 0.8, 1.2, 1.6, 2) were synthesized by sol–gel method and then sintered at 1050 °C for 4 h. X-ray diffraction and Rietveld refinement analysis confirms single-phase hexagonal structure belonging to <span>(P{6}_{3}/mmc)</span> space group. Iron (Fe) ion deficiency introduced in the barium hexaferrite causes no structural distortion; however, the grain size was found to increase from 196 to 433 nm. X-ray photoelectron spectroscopy studies show presence of Fe<sup>2+</sup> ions with Fe<sup>3+</sup> along with oxygen defects, and the presence of metal–oxygen bonds was confirmed using Fourier transform infrared spectroscopy. Highest saturation magnetization and coercivity were observed for iron deficiency with <i>x</i> = 0.4 and <i>x</i> = 2. Deficiency in iron ion sites results in change in Fe<sup>2+</sup>/Fe<sup>3+</sup> ratio, causing possible variations in the site occupation and disruptions in the local exchange interactions, which induce easy rotation of spins attributing to decrease of coercivity with sustained magnetization.</p></div>","PeriodicalId":669,"journal":{"name":"Journal of Superconductivity and Novel Magnetism","volume":"38 6","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145612785","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Computational Investigation of Thermoelectric, Optical and Electronic Properties of Y-Based Half-Heuslers 基半荷斯勒材料热电、光学和电子性质的计算研究
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-11-24 DOI: 10.1007/s10948-025-07088-2
Nelson O. Nenuwe, Destiny Orute

The density functional theory (DFT) was applied to examine the structure, elastic, thermoelectric, optical and electronic response of NiYX (where X = P, As. Sb) half-Heusler (H-H) alloys. The structural optimization was executed through the framework of Perdew Burke Ernzerhof (PBE)-generalized gradient approximation (GGA). Formation energy for the three compounds is negative, suggesting possible experimental synthesis. The phonon and elastic properties evaluation reveal that all the materials are dynamically and mechanically stable and are brittle in nature. The NiYP, NiYAs and NiYSb revealed indirect band gap with both the GGA-PBE and modified Becke-Johnson (mBJ) approximations. The estimated density of states (DOS) indicate that Ni-d and Y-d states donate mainly to the conduction and valence bands while the p-states of Sb, As and P contributes minorly to both bands. The optical property analysis unveils that these materials are optically active and appropriate for optoelectronic applications. The thermoelectric characteristics of the considered materials were analyzed and their figure of merit and power factors at room temperature and higher temperatures signals their suitability in thermoelectric device applications.

采用密度泛函理论(DFT)研究了NiYX (X = P, As, X = P)的结构、弹性、热电、光学和电子响应。半赫斯勒合金。通过PBE -广义梯度近似(GGA)框架对结构进行优化。这三个化合物的生成能为负,表明可能是实验合成。声子和弹性性能评估表明,所有材料都具有动态和机械稳定性,本质上是脆性的。NiYP、NiYAs和NiYSb在GGA-PBE和改进的Becke-Johnson (mBJ)近似下均显示了间接带隙。估计态密度(DOS)表明Ni-d和Y-d态主要贡献于导价带,而Sb、As和P的P态对这两个带都有少量贡献。光学性质分析表明,这些材料具有光学活性,适合光电应用。分析了所考虑材料的热电特性,并分析了其在室温和高温下的优值和功率因数,表明了其在热电器件应用中的适用性。
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引用次数: 0
Hydrothermal Synthesis and Microstructural Control of SnO₂ Nanoparticles Through Precursor and Solvent Variation 水热合成纳米SnO - 2及其前驱体和溶剂变化的微观结构控制
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-11-24 DOI: 10.1007/s10948-025-07091-7
Lalita Deshmukh, S. L. Kadam

Tin oxide (SnO2) nanoparticles were synthesized using a hydrothermal method. In this study, we used two different methodologies. The concentration and medium variation technique was utilized to precisely manipulate morphology and microstructure. The concentration of the Tin precursor (SnCl2) was systematically increased from 0.08 M to 0.14 M in increments of 0.02 M, while the ethanol content in a 36 ml bath volume was adjusted across particular quantities (0, 8, 18, 24, and 36 ml). Structural investigation utilizing the Scherrer, Halder-Wagner, and Size-Strain plot methods found that the crystallite size dependence was non-linear with the precursor concentration, peaking at 0.1 M and reaching a maximum value of around 14.7 nm. Similarly, during solvent variation, the highest crystallite size was seen when the ethanol content in the aqueous bath reached 18 ml, with subsequent increases up to 36 ml resulting in a decrease in size. Microstrain, on the other hand, fluctuated very slightly when the concentration of the Sn precursor was changed, but increased steadily as the ethanol content increased. Furthermore, this tuning successfully engineered the morphology, transforming the irregularly shaped, globular agglomerations observed at lower concentrations into structures resembling nanoneedles; these nanoneedles, with a length of around 150 nm, were easily visible when the ethanol concentration reached 36 ml. Furthermore, this work lays the groundwork for future uses, such as gas detection and other optoelectronic applications.

采用水热法制备了氧化锡纳米颗粒。在这项研究中,我们使用了两种不同的方法。利用浓度和介质变化技术对其形貌和微观结构进行了精确处理。锡前驱体(SnCl2)的浓度以0.02 M的增量从0.08 M系统地增加到0.14 M,而在36 ml浴体积中乙醇的含量在特定量(0,8,18,24和36 ml)之间进行调整。利用Scherrer、Halder-Wagner和尺寸-应变图方法进行的结构研究发现,晶体尺寸与前驱体浓度呈非线性关系,在0.1 M处达到峰值,在14.7 nm左右达到最大值。同样,在溶剂变化过程中,当水溶液中乙醇含量达到18 ml时,晶体尺寸最大,随后增加到36 ml,导致晶体尺寸减小。微菌株在Sn前驱体浓度变化时波动很小,但随着乙醇含量的增加而稳定上升。此外,这种调整成功地设计了形态,将低浓度下观察到的不规则形状的球状团块转化为类似纳米针的结构;当乙醇浓度达到36毫升时,这些长度约为150纳米的纳米针很容易被看到。此外,这项工作为未来的应用奠定了基础,例如气体检测和其他光电应用。
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引用次数: 0
Pressure-Driven Transitions in CoFeMnAl and CoFeMnGe Quaternary Heusler Alloys: a DFT Perspective 普通和普通四元赫斯勒合金的压力驱动转变:DFT视角
IF 1.7 4区 物理与天体物理 Q3 PHYSICS, APPLIED Pub Date : 2025-11-24 DOI: 10.1007/s10948-025-07089-1
Jing Wu, Qu Yanan, Wen-Juan Dai, Zhe Lin, Iltaf Muhammad, Ming-An Fu, Naeem Ullah, Muhammad Mushtaq, Norah Algethami

The quaternary Heusler alloys CoFeMnAl and CoFeMnGe have been thoroughly investigated using density functional theory to investigate their structural, electronic, magnetic, and mechanical properties. The results show that both materials are nearly half-metallic at equilibrium conditions, which evolve into pronounced half-metallic behavior under hydrostatic pressure. Specifically, CoFeMnAl transitions from metallic to half-metallic about 8 GPa, while CoFeMnGe does the same around 23 GPa. With increased pressure, the upper bands in the spin-down channel move deeper below the Fermi level, indicating the gradual opening of a half-metallic gap. Despite these modifications, the total magnetic moment stays steady at around 3 µB for CoFeMnAl and 4 µB for CoFeMnGe. Furthermore, mechanical stability is maintained at up to 12 GPa for CoFeMnAl and 30 GPa for CoFeMnGe, highlighting their promise for pressure-tolerant spintronic device applications.

利用密度泛函理论研究了四元Heusler合金comfemnal和comfemnge的结构、电子、磁性和力学性能。结果表明,两种材料在平衡状态下均为近半金属,在静水压力作用下均表现出明显的半金属性质。具体来说,comfemnal从金属到半金属的转变约为8 GPa,而comfemnge的转变约为23 GPa。随着压力的增加,自旋向下通道中的上带移动到费米能级以下更深的地方,表明半金属间隙逐渐打开。尽管进行了这些修改,但comfemnge的总磁矩稳定在3µB左右,comfemnge的总磁矩稳定在4µB左右。此外,comfemnal的机械稳定性保持在12 GPa, comfemnge的机械稳定性保持在30 GPa,这突出了它们在耐压自旋电子器件应用中的前景。
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引用次数: 0
期刊
Journal of Superconductivity and Novel Magnetism
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