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Structural, electronic and magnetic properties of pure and Fe-doped ZnSe: first-principles investigation 纯 ZnSe 和掺 Fe ZnSe 的结构、电子和磁特性:第一原理研究
IF 1.9 4区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-06-07 DOI: 10.1007/s12043-024-02752-z
Vusala Nabi Jafarova

The physical properties of pure and defected ZnSe wurtzite systems were theoretically investigated. From the first-principle study, the wide band gap is 2.7 eV and ZnSe is a non-magnetic direct band-gap semiconductor. The ferromagnetic and antiferromagnetic states are also studied for Fe-doped ZnSe systems. Investigations show that adding iron and the presence of a single Zn vacancy defect leads to the magnetisation of ZnSe. The total energy calculations show that a ferromagnetic state is favourable when Zn is replaced with Fe. The ferromagnetic alignment in the Fe-doped ZnSe wurtzite compound allows it to be in high-spin and half-metallic states. In cases of Zn interstitial and Se vacancy defect in the ZnSe system does not lead to magnetisation. Defect formation energies and Curie temperature of Fe-doped ZnSe systems are estimated from ab-initio calculations.

理论研究了纯 ZnSe 和有缺陷 ZnSe 锆石体系的物理性质。根据第一原理研究,ZnSe 的宽带隙为 2.7 eV,是一种非磁性直接带隙半导体。此外,还研究了铁掺杂 ZnSe 系统的铁磁态和反铁磁态。研究表明,加入铁和存在单个 Zn 空位缺陷会导致 ZnSe 磁化。总能量计算表明,当锌被铁取代时,铁磁态是有利的。铁掺杂的 ZnSe 晶胞化合物中的铁磁排列使其处于高自旋和半金属态。如果 ZnSe 系统中存在 Zn 间隙和 Se 空位缺陷,则不会导致磁化。通过非线性计算估算了掺铁 ZnSe 系统的缺陷形成能量和居里温度。
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引用次数: 0
Diverse exact and solitary wave solutions to new extended KdV6 equation using IM extended tanh-function technique 利用 IM 扩展 tanh 函数技术求解新扩展 KdV6 方程的多种精确解和孤波解
IF 1.9 4区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-06-07 DOI: 10.1007/s12043-024-02767-6
Wafaa B Rabie, Hamdy M Ahmed

We investigated the extended sixth-order Korteweg–de Vries (KdV6) equation which describes many nonlinear phenomena. The improved modified (IM) extended tanh-function method is used to conduct the study. Many exact solutions, like dark, combo singular-dark and singular soliton are achieved. Moreover, hyperbolic solutions, singular periodic solutions, rational solutions, exponential solutions and Jacobi elliptic function (JEF) solutions are derived. Graphical illustrations are presented to visually depict the dynamics of selected solutions.

我们研究了描述许多非线性现象的扩展六阶 Korteweg-de Vries(KdV6)方程。研究采用了改进的修正(IM)扩展 tanh 函数方法。得到了许多精确解,如暗解、组合奇异-暗解和奇异孤子解。此外,还推导出了双曲解、奇异周期解、有理解、指数解和雅可比椭圆函数(JEF)解。图解直观地描述了选定解的动态。
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引用次数: 0
Exact solutions to the forced KdV equation via three efficient techniques 通过三种高效技术精确求解受迫 KdV 方程
IF 1.9 4区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-06-07 DOI: 10.1007/s12043-024-02774-7
Sanjaya K Mohanty, Md Sagib, Mohasena Ahmed

In this work, the exact travelling wave solutions to the forced Korteweg–de Vries (fKdV) equation with different force terms are studied with the help of symbolic computations. This equation is derived from a straightforward mathematical model that describes the behaviour of a shallow fluid layer when influenced by external forces. The fKdV equation has many applications in diverse fields, including fluid dynamics, plasma physics, soliton theory and mathematical physics, for modeling wave propagation and nonlinear phenomena under the influence of external forces. Solitary wave solutions for this equation have been derived using three distinct techniques: the extended ((G^prime / G))-expansion method, the Kudryashov method and the ((1/G^prime ))-expansion method. As a result, several new solutions have been achieved which are in the form of hyperbolic, trigonometric, rational and exponential functions. Finally, the effects of different time-dependent external forces have been studied by presenting 3D, 2D and contour plots. It can be seen that the external forces affect the background and speed of solitary waves. The results could be expected to be helpful in understanding the propagation of solitary waves subjected to external forces.

在这项工作中,借助符号计算研究了带有不同力项的受迫 Korteweg-de Vries (fKdV) 方程的精确行波解。该方程源于一个简单明了的数学模型,用于描述浅层流体受外力影响时的行为。fKdV 方程在流体动力学、等离子物理学、孤子理论和数学物理学等多个领域都有广泛应用,用于模拟外力作用下的波传播和非线性现象。该方程的孤波解是通过三种不同的技术推导出来的:扩展的 ((G^prime / G)) 展开方法、库德里亚肖夫方法和 ((1/G^prime )) 展开方法。结果,得到了几种新的解,其形式包括双曲函数、三角函数、有理函数和指数函数。最后,我们通过三维、二维和等值线图研究了不同时间外力的影响。可以看出,外力会影响孤波的背景和速度。预计这些结果将有助于理解孤波在外力作用下的传播。
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引用次数: 0
Growth, structural, thermal and THz generation properties of modified DAST, CMST and BMST crystals: A comparative study 改性 DAST、CMST 和 BMST 晶体的生长、结构、热和太赫兹生成特性:比较研究
IF 1.9 4区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-05-28 DOI: 10.1007/s12043-024-02753-y
S Shanmuga Sundari, D Ganesh, P Kanchana, N Arnadevi, A K Chaudhary, B Prabha Devi

Growth of 4-N-N-dimethylamino-4(^prime )-N(^prime )-methyl-stilbazolium tosylate (DAST), 4-chloro-N-methyl 4-stilbazolium tosylate (CMST) and 4-bromo-N-methyl 4-stilbazolium tosylate (BMST) crystals by slope nucleation technique using mixed solvents are reported. Investigation on compositional, structural, thermal, luminescent and dielectric properties of these crystals were studied. Purity and the crystal quality are analysed using NMR and XRD. The thermal stability of the crystals is studied in detail from the TG-DTA. Emission characteristics are examined by photoluminescence spectra. Finally, 800 nm wavelength of 140 and 50 fs duration of pulses obtained from Ti:sapphire oscillator and amplifier were used for the measurement of refractive indices and absorption coefficients and generation of terahertz (THz) radiation. The conversion efficiency of DAST, CMST and BMST with respect to incident laser power of 150 mW were of the order of (0.67 times 10^{-4}), (0.826times 10^{-4}) and (0.947 times 10^{-4}), respectively. Finally, the significance of effective polarisability in THz generation has been demonstrated in terms of rotational angle (theta ).

报告了使用混合溶剂通过斜坡成核技术生长的 4-N-N-二甲氨基-4(^prime )-N(^prime )-甲基对甲苯磺酰苯巴唑鎓(DAST)、4-氯-N-甲基对甲苯磺酰苯巴唑鎓(CMST)和 4-溴-N-甲基对甲苯磺酰苯巴唑鎓(BMST)晶体。研究了这些晶体的组成、结构、热、发光和介电特性。使用 NMR 和 XRD 分析了晶体的纯度和质量。通过 TG-DTA 对晶体的热稳定性进行了详细研究。通过光致发光光谱研究了发射特性。最后,利用从钛蓝宝石振荡器和放大器获得的波长为 800 nm、持续时间为 140 和 50 fs 的脉冲来测量折射率和吸收系数,并产生太赫兹(THz)辐射。相对于150 mW的入射激光功率,DAST、CMST和BMST的转换效率分别为(0.67乘以10^{-4})、(0.826乘以10^{-4})和(0.947乘以10^{-4})。最后,用旋转角(theta )证明了有效极性在太赫兹产生中的重要性。
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引用次数: 0
Analysis of hybrid nanoparticles shape factor and thermal radiation effect on solidification in latent energy storage in a triplex chamber 混合纳米粒子形状因子和热辐射对三重室潜能存储中凝固的影响分析
IF 1.9 4区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-05-18 DOI: 10.1007/s12043-024-02749-8
Omid MansourSamaii, Jahanfar Khaleghinia, Morteza Mohammadi, Bahram Jafari, Ramezan Rezaeyan

Researchers have made many efforts to store energy in forms that can be turned into required forms. Energy storage minimises the gap between supply and demand for energy while increasing energy systems’ effectiveness and dependability. Latent heat storage (LHS) can be used to store energy efficiently. This article explores the numerical analysis of the solidification procedure for latent heat thermal energy storage (LHTES) in a triplex chamber. TiO(_2)–Al(_2)O(_3) nanoparticles were used as hybrid nanoparticles and water was used as a phase change material (PCM). FlexPDE, a general-purpose scripted finite-element software, was used to discretise and solve the partial differential governing equations. The study investigated the impact of various factors on the contour of solid fraction, temperature distribution, average temperature, solid fraction diagram and the overall energy of the system. These factors encompassed the volume fraction of nanoparticles, the presence of fins, thermal radiation and the shape factor of nanoparticles. Moreover, the optimal values for the full solidification time (FST) were established using the response surface methodology (RSM). The findings indicate that full solidification time is optimised when the hybrid nanoparticle volume fraction is 0.048, thermal radiation is 0.777 and shape factor is 15.29.

研究人员在以可转化为所需形式的形式储存能源方面做出了许多努力。能源储存可以最大限度地缩小能源供需之间的差距,同时提高能源系统的有效性和可靠性。潜热储存(LHS)可用于有效储存能量。本文探讨了三重室中潜热热能存储(LHTES)凝固过程的数值分析。TiO(_2)-Al(_2)O(_3)纳米粒子被用作混合纳米粒子,水被用作相变材料(PCM)。FlexPDE 是一种通用的脚本化有限元软件,用于离散化和求解偏微分控制方程。研究调查了各种因素对固体分数轮廓、温度分布、平均温度、固体分数图和系统总能量的影响。这些因素包括纳米颗粒的体积分数、鳍的存在、热辐射和纳米颗粒的形状系数。此外,还利用响应面法(RSM)确定了完全凝固时间(FST)的最佳值。研究结果表明,当混合纳米粒子体积分数为 0.048、热辐射为 0.777 和形状系数为 15.29 时,完全凝固时间达到最优。
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引用次数: 0
A theoretical study on the behaviour of strain conductivity in carbon nanotube/high-density polyethylene composites 碳纳米管/高密度聚乙烯复合材料应变传导行为的理论研究
IF 1.9 4区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-05-15 DOI: 10.1007/s12043-024-02770-x
Suaad Al-sawafi

Theoretical analysis of electron transport behaviour in carbon nanotube/high-density polyethylene (CNT/HDPE) composites successfully predict the strain conduction behaviour in CNT/HDPE nanocomposites. The conductivity below the percolation threshold can well be explained by the tunnelling conduction mechanism which can be explained as follows: The potential field within the connection is determined by the effective potential of the ideal polymeric solid. Certain assumptions have been made, such as treating the electrons in CNT sheets as free particles. As a result, the potential within the CNT sheets is close to zero. Additionally, the polyethylene (PE) insulating layer in the CNT–PE–CNT junction is assumed to act as a rectangular potential barrier in one-dimensional electrical fields along the x-axis. This resulted in finding a direct correlation between strain and the separation distance of the carbon nanotubes (CNTs). As the strain level rises, the gap between the CNTs widens, eventually reaching a critical threshold where they become no longer conductive.

对碳纳米管/高密度聚乙烯(CNT/HDPE)复合材料中电子传输行为的理论分析成功预测了 CNT/HDPE 纳米复合材料中的应变传导行为。隧道传导机制可以很好地解释渗滤阈值以下的传导性:连接内的电势场由理想聚合物固体的有效电势决定。我们做出了一些假设,例如将 CNT 片中的电子视为自由粒子。因此,CNT 片内的电势接近于零。此外,假定 CNT-PE-CNT 结中的聚乙烯(PE)绝缘层在沿 x 轴的一维电场中充当矩形势垒。结果发现,应变与碳纳米管(CNT)的分离距离之间存在直接关联。随着应变水平的升高,碳纳米管之间的间隙会变宽,最终达到一个临界点,使碳纳米管不再导电。
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引用次数: 0
Analytical model of low-mass strange stars using Tolman space–time in ((2+1)) dimensions 利用(2+1)$$维托尔曼时空的低质量奇异恒星分析模型
IF 1.9 4区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-05-14 DOI: 10.1007/s12043-024-02741-2
Taniya Kundu, Masum Murshid, Prabir Kumar Haldar, Mehedi Kalam

It is hard to explain low-mass strange stars. In this paper, we have modelled these low-mass strange stars using the Tolman IV metric in ((2+1)) dimensions. We found that the presence of attractive or positive anisotropic force is the cause for the lower mass of the strange stars in our model. We have also found that the cosmological constant has a significant role in the mass–radius relationship of the stars. We have used our model to predict the radius of a few low-mass strange stars. Our approach is helpful for predicting the crucial parameters of the low-mass strange stars.

低质量奇异星很难解释。在本文中,我们用(2+1)维的托尔曼IV度量对这些低质量奇异星进行了建模。我们发现,吸引力或正各向异性力的存在是我们模型中奇异星质量较低的原因。我们还发现宇宙学常数在恒星的质量-半径关系中起着重要作用。我们用我们的模型预测了几颗低质量奇异恒星的半径。我们的方法有助于预测低质量奇异恒星的关键参数。
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引用次数: 0
Negative heat capacity in low-dimensional systems using non-local kernel approach 利用非局部核方法研究低维系统中的负热容量
IF 1.9 4区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-05-14 DOI: 10.1007/s12043-024-02766-7
Waranont Anukool, Rami Ahmad El-Nabulsi

Thermodynamical systems having negative heat capacity are characterised by peculiar behaviours, yet they have been reported in several systems ranging from large to nanoscales. We show that negative heat capacity may arise in low-dimensional/nano quantum oscillators due to strong electron correlations observed in underdoped cuprates and quantum wells with negative density of states which emerge in several quantum systems including mesoscopic systems.

具有负热容量的热力学系统具有奇特的行为特征,但在从大尺度到纳米尺度的多个系统中都有报道。我们的研究表明,负热容量可能出现在低维/纳米量子振荡器中,这是因为在掺杂不足的铜氧化物和量子阱中观察到了强电子相关性,而在包括介观系统在内的多个量子系统中都出现了负态密度。
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引用次数: 0
Heat and mass transfer on MHD squeezing flow through the porous media using the Bernoulli wavelet method 使用伯努利小波法研究多孔介质中的 MHD 挤压流的传热和传质问题
IF 1.9 4区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-05-14 DOI: 10.1007/s12043-024-02736-z
K R Raghunatha, Y Vinod, Suma Nagendrappa Nagappanavar,  Sangamesh

The squeezing of an incompressible magnetohydrodynamic (MHD) fluid between two parallel plates is a primary type of flow that is commonly observed in several hydrodynamical tools and machines. Compression and injection molding, polymer processing and modelling of lubrication systems are several practical examples of squeezing flows. The aim of the present work is to compute the heat and mass transfer on MHD squeezing flow of a viscous fluid through a porous medium using Bernoulli wavelet numerical method. Mathematically simulating the flow results in a highly nonlinear coupled ordinary differential equation (ODE) by combining conservation laws and similarity transformations. Our outcome illustrates that the Bernoulli wavelet method is immensely capable and accessible for finding solutions to this type of coupled nonlinear ODEs. The results are in very good agreement for coupled nonlinear ODEs in engineering applications. The plots clarify and thoroughly illustrate the flow behaviour when the physical factors are involved. The normalisation of the flow behaviour by the magnetic field show that it may be utilised to control various flows. Moreover, the squeeze number affects the velocity, temperature and concentration profiles, which is a crucial factor in these kinds of issues.

不可压缩的磁流体(MHD)在两块平行板之间的挤压是几种流体力学工具和机器中常见的主要流动类型。压缩和注塑成型、聚合物加工和润滑系统建模是挤压流的几个实际例子。本研究的目的是利用伯努利小波数值方法计算粘性流体通过多孔介质的 MHD 挤压流的传热和传质。通过结合守恒定律和相似变换,对流动进行数学模拟,得出高度非线性耦合常微分方程(ODE)。我们的研究结果表明,伯努利小波方法在寻找这类耦合非线性常微分方程的解方面具有极大的能力和可及性。这些结果与工程应用中的耦合非线性 ODEs 非常吻合。当涉及物理因素时,曲线图清晰、透彻地说明了流动行为。磁场对流动行为的规范化表明,磁场可用于控制各种流动。此外,挤压数会影响速度、温度和浓度曲线,这在此类问题中是一个关键因素。
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引用次数: 0
Anisotropic RKKY interaction in doped monolayer germanene: spin–orbit coupling effects 掺杂单层锗烯中各向异性的 RKKY 相互作用:自旋轨道耦合效应
IF 1.9 4区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-05-11 DOI: 10.1007/s12043-024-02763-w
Farshad Azizi, Hamed Rezania

We study exchange interaction between two magnetic impurities, i.e. the Ruderman–Kittel–Kasuya–Yosida (RKKY), in doped germanene layer by directly computing Green’s function within the full band method. Kane–Mele model Hamiltonian in the presence of spin–orbit coupling and longitudinal magnetic field has been applied to describe electron dynamics. The behaviour of RKKY interaction as a function of distance between the localised moments has been analysed for different values of magnetic field and spin–orbit coupling strength for electrons. Also, the effects of electron doping as the variation of chemical potential on behaviours of RKKY interaction have been investigated. It has been shown that a magnetic field along the z-axis mediates an anisotropic interaction which corresponds to an XXZ model interaction between two magnetic moments. The exchange interaction along the arbitrary direction between two magnetic moments has been obtained using the static spin susceptibilities of doped germanene layer in the presence of spin–orbit coupling. The effects of magnetic field, electron doping and spin–orbit coupling on the dependence of exchange interaction on distance between moments are investigated by calculating the correlation function of the spin density operators. Our results show that the electron doping impacts the spatial behaviour of RKKY interaction. Moreover, spin–orbit coupling effects on both longitudinal and transverse RKKY interactions have been investigated for doped germanene monolayer. Finally, we have studied in detail the temperature dependence of RKKY interactions for various amounts of spin–orbit coupling strengths.

我们研究了掺杂锗层中两个磁性杂质(即 Ruderman-Kittel-Kasuya-Yosida(RKKY))之间的交换相互作用,采用全带方法直接计算格林函数。在存在自旋轨道耦合和纵向磁场的情况下,Kane-Mele 模型哈密顿应用于描述电子动力学。针对不同的磁场值和电子自旋轨道耦合强度,分析了 RKKY 相互作用作为局部矩之间距离函数的行为。此外,还研究了电子掺杂以及化学势变化对 RKKY 相互作用行为的影响。研究表明,沿 Z 轴的磁场介导了一种各向异性的相互作用,相当于两个磁矩之间的 XXZ 模型相互作用。在存在自旋轨道耦合的情况下,利用掺杂锗烯层的静态自旋感性,得到了两个磁矩之间沿任意方向的交换相互作用。通过计算自旋密度算子的相关函数,研究了磁场、电子掺杂和自旋轨道耦合对交换相互作用取决于磁矩间距离的影响。结果表明,电子掺杂会影响 RKKY 相互作用的空间行为。此外,我们还研究了掺杂锗单层的自旋轨道耦合对纵向和横向 RKKY 相互作用的影响。最后,我们详细研究了不同自旋轨道耦合强度下 RKKY 相互作用的温度依赖性。
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引用次数: 0
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