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Theoretical Investigation of Ferromagnetism and Optical Properties of CuCr2X4 (X = S, Se) Spinels via Ab-initio Calculations CuCr2X4 (X = S, Se)尖晶石铁磁性和光学性质的Ab-initio理论研究
Pub Date : 2022-06-30 DOI: 10.52131/jmps.2022.0301.0023
Q. Mahmood, J. Alzahrani, T. Ghrib
The spintronics technology improve the spin functionality which captivated the existence of ferromagnetism. The control of magnetic properties by electrons spin and transport effect have been illustrated in CuCr2X4 (X = S, Se) spinels DFT through Wien2k and BoltztraP codes. The negative formation of energy established the thermodynamic stability of the examined spinels. The half metallic ferromagnetism in the analyzed spinel’s assures density of states. Magnetic moment (Integer value) and the insulating nature with down spin is the reaction of 100% spin polarization. The negative  attainment of the condition have presented the prevailing part of electrons spin to create ferromagnetism.
自旋电子学技术改善了自旋功能,使铁磁性得以存在。通过Wien2k和BoltztraP编码,说明了CuCr2X4 (X = S, Se)尖晶石DFT中电子自旋和输运效应对磁性能的控制。负能量的形成确定了所测尖晶石的热力学稳定性。所分析尖晶石的半金属铁磁性保证了态的密度。磁矩(整数值)与下自旋的绝缘性质是100%自旋极化的反应。这一条件的否定性达到,说明了电子自旋产生铁磁性的主要部分。
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引用次数: 0
Synthesis and Characterization of CNT/PVA Nanocomposites for Electrical, Thermal and Morphological Properties 碳纳米管/聚乙烯醇纳米复合材料的合成及电学、热学和形貌表征
Pub Date : 2022-06-30 DOI: 10.52131/jmps.2022.0301.0022
Gulfam Nasar, Uzma Khalil, Muhammad Saleem Khan, Qaisar Nadeem
The goal of the current work is to bring a helpful substance to nanoscience and nanotechnology that might be a "problem solver" for ion storage. Carbon nanotubes/ PVA nanocomposites were prepared in five concentrations in aqueous medium following film formation. The resulting nanocomposites were characterized using “AC Impedance Spectroscopy, Differential Thermal Analysis, Thermal Gravimetric Analysis / (TG/DTA) and Scanning Electron Microscopy (SEM)”. Ionic conductivity of the nanocomposites was determined from impedance spectroscopy. CNT/PVA nanocomposites exhibited lower conductivity as compared with CNT or PVA separately. TG/DTA graphs exhibited a regular pattern, showing an increase in the thermal stability. Morphology of the prepared samples as shown by SEM reveals a favourable polymer-filler morphological arrangement at the interphase, which is suggestive of a favourable compatibility between the polymer and the filler substance.
目前这项工作的目标是为纳米科学和纳米技术带来一种有用的物质,这种物质可能是离子储存的“问题解决者”。在水介质中制备了五种浓度的碳纳米管/聚乙烯醇纳米复合材料。利用交流阻抗谱、差热分析、热重分析(TG/DTA)和扫描电子显微镜(SEM)对纳米复合材料进行了表征。用阻抗谱法测定了纳米复合材料的离子电导率。CNT/PVA纳米复合材料的电导率比CNT或PVA低。TG/DTA图表现出规律的模式,显示热稳定性增加。制备样品的SEM形貌显示了良好的聚合物-填料在界面的形态排列,这表明聚合物与填料之间具有良好的相容性。
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引用次数: 1
Investigation of Morphological, Elemental, Structural, and Optical Properties of Fe-Doped TiO2 Nanoparticles 掺铁纳米TiO2的形态、元素、结构和光学性质研究
Pub Date : 2022-06-30 DOI: 10.52131/jmps.2022.0301.0024
M. Ahmad, H. M. A. Javed, Asad Ali, Zaheer Ul Hassan, M. Afzaal, Muhammad Arif, S. Hussain
In this research, Fe-doped TiO2 nanoparticles were synthesized by sol-gel technique followed by annealing at 450 oC in a vacuum. The effects of Fe-doping on the morphological, elemental, structural and optical properties of TiO2 nanoparticles have been investigated. XRD analysis was performed to examine the structural properties of synthesized pure TiO2 nanoparticles and Fe-doped TiO2 nanoparticles. Surface analysis was done using Scanning Electron Microscopy. Optical properties were determined using UV/Vis spectroscopy. Morphological analysis revealed that TiO2 nanoparticles have a spherical shape. EDX analysis confirmed the elemental composition of Fe-doped TiO2 nanoparticles. XRD patterns showed that diffraction peaks can be attributed to TiO2 with the anatase phase.
在本研究中,采用溶胶-凝胶技术合成了fe掺杂的TiO2纳米颗粒,然后在真空中450℃退火。研究了fe掺杂对TiO2纳米粒子形态、元素、结构和光学性能的影响。用XRD分析了合成的纯TiO2纳米粒子和掺铁TiO2纳米粒子的结构性质。表面分析采用扫描电镜进行。用紫外/可见光谱法测定其光学性质。形貌分析表明,TiO2纳米颗粒呈球形。EDX分析证实了fe掺杂TiO2纳米颗粒的元素组成。XRD谱图表明,TiO2的衍射峰属于锐钛矿相。
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引用次数: 0
Tuning the Properties of Praseodymium Cobalt-Zinc Ferrites by Substitution of Bismuth 用铋取代调整镨钴锌铁氧体的性能
Pub Date : 2022-06-30 DOI: 10.52131/jmps.2022.0301.0021
Ruba Akbar, M. S. Shifa, A. Saleem, A. Zaib, Faseeh Ur Raheem, M. Khaliq
This work carried out the study of Co0.5Zn0.5Bi0.4-xPr0.1Fe1.5+xO4 spinel ferrite series (x = 0,0.1, 0.2, 0.3 and 0.4) prepared via micro-emulsion route. Effects on structural, electrical, optical and morphology properties is studied by varying Bi concentration (x = 0,0.1, 0.2, 0.3 and 0.4). The characterization techniques employed included X-ray diffraction (XRD), scanning electron microscope (SEM), UV-visible spectroscopy and Fourier transform infrared spectroscopy (FTIR). XRD results confirmed the spinel structure having lattice parameter around 8.39 Å and particle size decreased from 30 nm to 41 nm with increasing Bi concentration. Fourier transform infrared spectroscopy (FTIR) revealed fingerprints of metal oxides band at 408-577 cm-1. Optical properties were studied UV-visible spectroscopy and Eg was found to vary from 2.83 eV to 2.59 eV. The scanning electron microscope (SEM) described the morphology of the samples. We then examine the results and the material's characteristics, as well as the areas in which it can be used.
本研究采用微乳液法制备了Co0.5Zn0.5Bi0.4-xPr0.1Fe1.5+xO4尖晶石铁素体系列(x = 0、0.1、0.2、0.3、0.4)。研究了铋浓度(x = 0、0.1、0.2、0.3和0.4)对材料结构、电学、光学和形貌的影响。表征技术包括x射线衍射(XRD)、扫描电镜(SEM)、紫外可见光谱和傅里叶变换红外光谱(FTIR)。XRD结果表明,随着铋浓度的增加,该尖晶石结构的晶格参数约为8.39 Å,粒径从30 nm减小到41 nm。傅里叶变换红外光谱(FTIR)显示金属氧化物在408 ~ 577 cm-1波段的指纹图谱。紫外-可见光谱研究了其光学性质,发现Eg在2.83 eV到2.59 eV之间变化。扫描电子显微镜(SEM)描述了样品的形貌。然后我们检查结果和材料的特性,以及它可以使用的领域。
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引用次数: 1
First Principle Study of Structural, Electronic, and Optical Properties of XIn2S4 (X = Zn, Cd, Hg) XIn2S4 (X = Zn, Cd, Hg)结构、电子和光学性质的第一性原理研究
Pub Date : 2021-12-31 DOI: 10.52131/jmps.2021.0202.0017
J. Alzahrani, S. Al-Qaisi, Q. Mahmood, T. Ghrib
The spinel oxides are one of the prime candidates for their use in thermoelectric and optoelectronic applications. This particular article mainly deals with the thermodynamic and mechanical stabilities of spinel sulfides confirmed by formation energy and Born-mechanical stability criteria. The ductile behavior is achieved through Poisson’s and Pugh's ratios. The indirect band gaps of 1.9 eV, 1.7 eV and direct band gap of 1.3 eV for ZnIn2S4, CdIn2S4 and HgIn2S4 spinel sulfides, respectively, are estimated by employing modified Becke-Johnson (mBJ) potential in the Wien2k computational program. The calculated optical characteristics such as dielectric coefficient, refractive index, absorption, reflection, energy loss coefficient and other related parametric quantities are explored to observe optoelectronic applications from UV to visible energy range as we move from Zn to Hg. Moreover, the ratios of thermal conductivity to electrical conductivity, Seebeck coefficient along with the figure of merits (ZT) are discussed to acknowledge the thermoelectric behavior of all three materials. The high values of ZT 0.84/0.74/0.79 are observed for Zn/Cd/HgIn2S4 spinel sulfides which ensure their prospective use in thermal energy conversion devices, especially in thermoelectric generators.
尖晶石氧化物是热电和光电子应用的主要候选材料之一。本文主要讨论了尖晶石硫化物的热力学稳定性和力学稳定性。延性是通过泊松比和皮尤比得到的。采用改进的Becke-Johnson (mBJ)势,在Wien2k计算程序中估计ZnIn2S4、CdIn2S4和HgIn2S4尖晶石硫化物的间接带隙分别为1.9 eV、1.7 eV和1.3 eV。通过计算出的介电系数、折射率、吸收、反射、能量损耗系数等光学特性和其他相关参数量,研究了从锌到汞从紫外到可见光的光电子应用。此外,还讨论了导热系数与电导率的比值、塞贝克系数和优点系数(ZT),以了解这三种材料的热电行为。Zn/Cd/HgIn2S4尖晶石硫化物具有较高的ZT 0.84/0.74/0.79值,保证了其在热能转换器件特别是热电发电机中的应用前景。
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引用次数: 1
Role of Tb-Cr Substitution on the Structural and Magnetic Properties of Cobalt Ferrites Tb-Cr取代对钴铁氧体结构和磁性能的影响
Pub Date : 2021-12-31 DOI: 10.52131/jmps.2021.0202.0016
A. Hameed, M. Khaliq
The impact of Tb-Cr substitution in cobalt-based ferrites having composition Co1-xTbxFe2-yCryO4 (x=0.0-0.1, y=0.0-0.5) prepared by solid state reaction method on structural, magnetic and dielectric parameters was explored. Structural analysis was carried out by X-ray diffraction technique. A variation in lattice parameter (a) was observed as a function of doping. The lattice constant ‘a’ increases from 8.37 Å to 8.39 Å, whereas crystallite size (D) decreases from 44 nm to 28 nm with Tb-Cr substitution. Unit cell volume was found in the range 586.8 Å3 - 590.6 Å3. X-ray density, bulk density as well as porosity were also affected with the inclusion of Tb-Cr ions. Saturation magnetization and remanence were observed to decrease from 62 emu/g to 51 emu/g and 13.38 emu/g to 8.29 emu/g, respectively with the addition of Tb-Cr contents. The incorporation of Tb-Cr cations caused the decrease in dielectric parameters like dielectric constant as well as dielectric loss.
探讨了固相反应法制备的Co1-xTbxFe2-yCryO4 (x=0.0-0.1, y=0.0-0.5)钴基铁氧体中Tb-Cr取代对结构、磁性和介电参数的影响。用x射线衍射技术对其进行了结构分析。观察到晶格参数(A)的变化是掺杂的函数。Tb-Cr取代后,晶格常数a从8.37 Å增加到8.39 Å,晶粒尺寸D从44 nm减小到28 nm。单位细胞体积范围为586.8 Å3 - 590.6 Å3。Tb-Cr离子的掺入对材料的x射线密度、体积密度和孔隙率也有影响。随着Tb-Cr含量的增加,饱和磁化强度从62 emu/g降低到51 emu/g,剩余率从13.38 emu/g降低到8.29 emu/g。Tb-Cr阳离子的掺入降低了介质常数等介电参数,降低了介质损耗。
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引用次数: 3
Investigation to Understand the Co Ions Inclusion in Ba3SnO Antiperovskites Structure Ba3SnO反钙钛矿结构中Co离子包合的研究
Pub Date : 2021-12-31 DOI: 10.52131/jmps.2021.0202.0018
Naveed Jafar, G. Murtaza, Ghazanfar Nazir, Adeela Rehman
The current research focuses on the fabrication and characterization of barium tin oxide antiperovskite oxide Ba3SnO. BaO and Sn2O were used as precursors to synthesise the Ba3SnO by using solid state ceramic method. Co ion has been implanted using Pelletron Accelerator with different doses 1013, 5×1013, 1014 ions/cm2. The study includes the investigations of penetration depth range of Co ions in the target material, structural, surface morphology, verification of elemental composition, and band gap energy by using the characterization techniques SRIM, XRD, SEM, EDX, FTIR, and UV-Vis spectroscopy respectively. Phase identification of desired material assures by XRD. SEM results showed that the rough and sharp rod shape varies into a very smooth and fine granular shape by ion implantation. EDX plots confirm the existence of basic elements like Ba, Sn, Co and O. The FTIR identify the unknown material and components which confirmed the formation of B3SnO and incorporation of Co ions. UV-Vis spectroscopy results revealed that increasing the implanted ion dose causes a slight increase in band gap energy from 2.61 to 2.88 of this material. The obtained results allow us to conclude that the prepared sample contains a fine structure with no impurity. Therefore, we can say that this process is ideal for obtaining fine structured Ba3SnO.
目前的研究重点是钡锡氧化物Ba3SnO的制备和表征。以BaO和Sn2O为前驱体,采用固态陶瓷法制备了Ba3SnO。用Pelletron加速器注入不同剂量的Co离子1013、5×1013、1014离子/cm2。研究包括利用SRIM、XRD、SEM、EDX、FTIR和UV-Vis光谱等表征技术对Co离子在靶材料中的渗透深度范围、结构、表面形貌、元素组成和带隙能进行验证。通过XRD确定所需材料的相。SEM结果表明,离子注入后,粗尖的棒状结构转变为光滑的细颗粒状结构。EDX图证实了Ba、Sn、Co和o等基本元素的存在,FTIR鉴定了未知物质和成分,证实了B3SnO的形成和Co离子的掺入。紫外可见光谱结果表明,随着注入离子剂量的增加,该材料的带隙能从2.61略微增加到2.88。所得结果使我们得出结论,所制备的样品具有良好的结构,没有杂质。因此,我们可以说该工艺是获得结构精细的Ba3SnO的理想工艺。
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引用次数: 1
Studies of Molecular Dynamics and Electronic Structure in Cubic-SiC by Using Density Functional Tight Binding Approach 密度泛函紧密结合方法研究立方碳化硅的分子动力学和电子结构
Pub Date : 2021-12-31 DOI: 10.52131/jmps.2021.0202.0019
R.M.A. Khalil, F. Hussain, Niaz Ahmad Niaz
The radiation damage in Silicon-Carbide and its result are presented in this research. The Density Functional Tight Binding (DFTB) approach is used to perform molecular dynamics simulations to implement the DFTB+ code (Elstner et al., 1998). This methodology shows the making and breaking of chemical bonding as well as describes the realistic total energy for the larger systems. Repulsive potentials have been developed to prevent the atoms to stay close to each other during the model of high energy collisions also correctly describe the configurations during the atomic separation within the typical range. The extent and nature of damages are characterized within the collision event up to 10KeV. The band structure of SiC has been studied using minimal basis (sp) as applied in DFTB+. The value of band gap shows that cubic SiC is a large band gap semiconductor material. This value is comparable with the given in literature. Density of states is also calculated by using the tight binding approach. The peaks of spectrum have been compared with the experimental values found in literature.
本文介绍了碳化硅的辐射损伤及其研究结果。密度功能紧密结合(DFTB)方法用于执行分子动力学模拟,以实现DFTB+代码(Elstner等人,1998)。该方法显示了化学键的形成和断裂,并描述了较大体系的实际总能量。建立了在高能碰撞模型中防止原子相互靠近的排斥势,并在典型范围内正确地描述了原子分离过程中的构型。损坏的程度和性质在碰撞事件中具有高达10KeV的特征。利用DFTB+中应用的最小基(sp)研究了SiC的能带结构。带隙值表明立方碳化硅是一种大带隙半导体材料。该值与文献中给出的值相当。用紧束缚法计算了态密度。并将谱峰与文献中的实验值进行了比较。
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引用次数: 2
Experimental Study of Neodymium (Nd3+) Doped Mn-Ni based Spinel Ferrite (Mn0.5Ni0.5NdxFe2-xO4) Nanoparticle using Sol-Gel Method 溶胶-凝胶法制备掺钕(Nd3+) Mn-Ni基尖晶石铁氧体(Mn0.5Ni0.5NdxFe2-xO4)纳米颗粒的实验研究
Pub Date : 2021-12-31 DOI: 10.52131/jmps.2021.0202.0020
Z. A. Gilani, M. Tariq, H. U. H. K. Khan Asghar, N. Khan
Neodymium (Nd3+) doped Mn-Ni based spinel ferrite with composition of Mn0.5Ni0.5NdxFe2-XO4 (x= 0.00, 0.5, 0.10, 0.15 and 0.20), the nanoparticle was essentially formulated by sol-gel self-ignition method. The impact of Nd3+ doping on structural and electrical properties has been extensively studied. XRD verified the FCC spinel arrangement of the synthesized samples. The Debye Scherer formula is used to determine the crystalline size, which was observed in the nano scale ranging between 6 and 10 nm. XRD was used to validate the composition, crystalline size and determining different structural parameters of sample. It is noted that the lattice parameter changes when the Nd3+ doping concentration was enhanced because smaller radius of Fe3+ ions is replaced by large ionic radius of Nd ions. When Nd concentration raises X-Ray density and dislocation density also rises. FTIR verify the compositions of spinel phase and also examine the absorption bands. There were two major frequency bands one was high frequency band ?1 with range of about 500cm-1. Second was low frequency band ?2 with range of about almost 400cm-1. Dielectric performed in the frequency range of 1 MHz to 3 GHz. It was used to determine the effect of Nd3+ doping on various parameters. Dielectric investigations showed decline in dielectric constant. Impedance analysis revealed reducing values with frequency, due to the increase in material conductivity. Real and imaginary modulus study showed the influence of grain boundaries at low frequencies. These properties played significant role in high frequency applications and semiconductor devices.
纳米粒子的组成为Mn0.5Ni0.5NdxFe2-XO4 (x= 0.00, 0.5, 0.10, 0.15和0.20),主要采用溶胶-凝胶自燃法制备。Nd3+掺杂对结构和电性能的影响已被广泛研究。XRD验证了合成样品的FCC尖晶石排列。Debye Scherer公式用于确定晶体尺寸,在6到10纳米之间的纳米尺度上观察到。采用XRD对样品的组成、晶粒尺寸进行了验证,并确定了样品的不同结构参数。当Nd3+掺杂浓度增加时,晶格参数发生变化,因为较小的Fe3+离子半径被较大的Nd离子半径所取代。当Nd浓度升高时,x射线密度和位错密度也随之升高。FTIR验证了尖晶石相的组成,并检测了其吸收带。有两个主要频段,一个是高频段1,范围约为500cm-1。其次是低频段2,距离约为400cm-1。介电介质在1mhz至3ghz的频率范围内工作。用它来测定Nd3+掺杂对各参数的影响。介电常数研究表明介电常数下降。阻抗分析显示,由于材料电导率的增加,阻抗值随频率的增加而减小。实模量和虚模量研究表明了低频时晶界的影响。这些特性在高频应用和半导体器件中发挥了重要作用。
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引用次数: 2
Investigation of Structural, Spectral, and Dielectric Properties of CdSubstituted NiCoPr Nano Ferrites cd取代NiCoPr纳米铁氧体的结构、光谱和介电性能研究
Pub Date : 2021-06-30 DOI: 10.52131/jmps.2021.0201.0012
Alina Manzoor, M. Abubakar, A. Afzal, M. Arshad, M. N. Rasul
The effect of cadmium ions on the structural, spectral, and dielectric properties of Pr doped Ni0.4Co0.6-xCdxFe1.95Pr0.05O4 ferrites synthesized by the self-ignited sol-gel process is investigated in the present work. The addition of cadmium ions in place of cobalt ions resulted in an increase in the lattice constant. X-ray diffraction experiment revealed the single-phase spinel structure. The obtained average crystallite size is ranging from 20 - 30 nm. By increasing the substitution of cadmium ions, the dielectric constant, dielectric loss (tan ?) and impedance are noted to increase. SEM study found the spherical grain morphology with some degree of agglomeration. The existence of pores, the sintering process, and the magnetic activity of the particles may be responsible for nanosized particles with a homogeneous particle size distribution. Raman spectra revealed a slight shifting in Raman modes with cadmium addition which may be attributed to the strain produced due to the presence of larger cadmium ions at the Fe3+ site.
本文研究了镉离子对自点燃溶胶-凝胶法制备的Pr掺杂ni0.4 co0.6 - xcdxfe1.95 pr0.050 o4铁氧体结构、光谱和介电性能的影响。用镉离子代替钴离子使晶格常数增大。x射线衍射实验揭示了该材料的单相尖晶石结构。所得的平均晶粒尺寸在20 ~ 30 nm之间。随着镉离子取代量的增加,介电常数、介电损耗(tan ?)和阻抗均有所增加。SEM研究发现其晶粒形貌呈球形,并伴有一定程度的团聚。孔隙的存在、烧结过程和颗粒的磁性活性可能是纳米颗粒具有均匀粒度分布的原因。拉曼光谱显示,随着镉的加入,拉曼模式发生了轻微的变化,这可能是由于在Fe3+位点存在较大的镉离子而产生的应变。
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引用次数: 3
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Journal of Materials and Physical Sciences
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