Pub Date : 2023-11-28DOI: 10.1142/s0217984923420095
K. R. V. Subramanian
In this work, multilayer graphene was chosen and modeled in ANSYS software. In the software, it was subjected to bending forces through various bend angles. In order to test for bending, the model is subjected to rigid support on the base side. Then a force is applied on the side on which the angle is provided to simulate Bending. Stress–strain plots were analyzed for various bending angles. The graphene sheet was also subjected to twist forces within the software. In order to test for torsion, the model is subjected to rigid support on both sides. Then a couple is applied on the opposite sides to simulate torsion. Torsional stress and strain measurements were analyzed. The trends were studied and correlations with the material properties of graphene were established. The quest is to identify a magic angle for bend and twist.
{"title":"Bending and twisting behavior of multilayer graphene","authors":"K. R. V. Subramanian","doi":"10.1142/s0217984923420095","DOIUrl":"https://doi.org/10.1142/s0217984923420095","url":null,"abstract":"In this work, multilayer graphene was chosen and modeled in ANSYS software. In the software, it was subjected to bending forces through various bend angles. In order to test for bending, the model is subjected to rigid support on the base side. Then a force is applied on the side on which the angle is provided to simulate Bending. Stress–strain plots were analyzed for various bending angles. The graphene sheet was also subjected to twist forces within the software. In order to test for torsion, the model is subjected to rigid support on both sides. Then a couple is applied on the opposite sides to simulate torsion. Torsional stress and strain measurements were analyzed. The trends were studied and correlations with the material properties of graphene were established. The quest is to identify a magic angle for bend and twist.","PeriodicalId":18570,"journal":{"name":"Modern Physics Letters B","volume":"15 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2023-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139225452","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 : 2023-11-28DOI: 10.1142/s0217984924501392
Ni Zhen, Lei Shi, Yingjie Zhu
Noise pollution is growing nowadays and there is always a conflict between ventilation and noise insulation. The advances in acoustic metamaterials provide an effective solution for this conflict. In this paper, we propose a metastructure with protruded necks based on Helmholtz resonance. Sound transmission loss (STL) of 13 dB at low-frequency of 488[Formula: see text]Hz is obtained in experiment with the ventilation of 20%, which is in good agreement with the simulation. It is revealed that introduction of protruded neck can reduce the resonant frequency. Sound absorption is the main mechanism for noise insulation at low frequency. Next, the effects of geometric parameters on sound insulation are discussed. A reduction in cross-sectional area of neck, an increase in neck length, and an increase in ventilation all lead to a decrease in both resonant frequencies and STL amplitudes. Finally, a two-layer structure is constructed by the proposed metastructure with different neck length in each unit. Both the amplitude and frequency range of STL are enlarged. These results exhibit a practical application for ventilated metastructure in sound insulation at low frequency.
{"title":"A low-frequency sound insulation metastructure with relatively high ventilation","authors":"Ni Zhen, Lei Shi, Yingjie Zhu","doi":"10.1142/s0217984924501392","DOIUrl":"https://doi.org/10.1142/s0217984924501392","url":null,"abstract":"Noise pollution is growing nowadays and there is always a conflict between ventilation and noise insulation. The advances in acoustic metamaterials provide an effective solution for this conflict. In this paper, we propose a metastructure with protruded necks based on Helmholtz resonance. Sound transmission loss (STL) of 13 dB at low-frequency of 488[Formula: see text]Hz is obtained in experiment with the ventilation of 20%, which is in good agreement with the simulation. It is revealed that introduction of protruded neck can reduce the resonant frequency. Sound absorption is the main mechanism for noise insulation at low frequency. Next, the effects of geometric parameters on sound insulation are discussed. A reduction in cross-sectional area of neck, an increase in neck length, and an increase in ventilation all lead to a decrease in both resonant frequencies and STL amplitudes. Finally, a two-layer structure is constructed by the proposed metastructure with different neck length in each unit. Both the amplitude and frequency range of STL are enlarged. These results exhibit a practical application for ventilated metastructure in sound insulation at low frequency.","PeriodicalId":18570,"journal":{"name":"Modern Physics Letters B","volume":"59 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2023-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139227576","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 : 2023-11-28DOI: 10.1142/s0217984923420046
Roberts Eglitis, J. Purans, A. Popov, S. Piskunov, Ran Jia, S. Kruchinin
We, at the ab initio level, simulated the rearrangement magnitudes of the adjacent neighboring ions, surrounding the (100) surface F-center in ABO3 perovskite matrixes. They are noticeably greater than the respective ionic shift magnitudes of the adjacent neighboring ions surrounding the bulk F-center. In ABO3 perovskites, the electron charge is noticeably better bounded on the inside of the bulk oxygen vacancy, as interior the respective (100) surface vacancy. The oxygen vacancy formation energy, located on the (100) surface of ABO3 perovskites, as a rule, is smaller as in the bulk. This slight energy distinction encourages the oxygen vacancy segregation from the ABO3 perovskite bulk to their (100) surfaces. The ABO3 complex oxide (100) surface F-center generated defect levels are positioned nearer to the (100) surface CB bottom than the bulk F-center generated respective defect levels. In contrary, the BaF2, SrF2 and CaF2, both, surface and bulk F-center charges are well localized inside the fluorine vacancy. The ionic rearrangement magnitudes of the adjacent neighboring ions, surrounding the surface and bulk F-centers in BaF2, SrF2 and CaF2 matrixes, are much smaller regarding the respective situation in ABO3 perovskites.
我们在 ab initio 水平上模拟了 ABO3 包晶基体中围绕 (100) 表面 F 中心的相邻离子的重排幅度。它们明显大于围绕体F中心的相邻相邻离子各自的离子移动幅度。在 ABO3 包晶中，电子电荷在大块氧空位内部的束缚明显优于在各自 (100) 表面空位内部的束缚。位于 ABO3 包晶（100）表面的氧空位形成能通常小于块体。这种微小的能量差异促使氧空位从 ABO3 包晶块体分离到其 (100) 表面。ABO3 复合氧化物（100）表面 F 中心产生的缺陷水平比块体 F 中心产生的相应缺陷水平更靠近（100）表面 CB 底部。相反，BaF2、SrF2 和 CaF2 的表面和块体 F 中心电荷都很好地定位在氟空位内部。在 BaF2、SrF2 和 CaF2 基质中，围绕表面和块体 F 中心的相邻相邻离子的离子重排幅度要比 ABO3 包晶的相应情况小得多。
{"title":"ABO3 perovskite as well as BaF2, SrF2 and CaF2 bulk and surface F-center first principles predictions","authors":"Roberts Eglitis, J. Purans, A. Popov, S. Piskunov, Ran Jia, S. Kruchinin","doi":"10.1142/s0217984923420046","DOIUrl":"https://doi.org/10.1142/s0217984923420046","url":null,"abstract":"We, at the ab initio level, simulated the rearrangement magnitudes of the adjacent neighboring ions, surrounding the (100) surface F-center in ABO3 perovskite matrixes. They are noticeably greater than the respective ionic shift magnitudes of the adjacent neighboring ions surrounding the bulk F-center. In ABO3 perovskites, the electron charge is noticeably better bounded on the inside of the bulk oxygen vacancy, as interior the respective (100) surface vacancy. The oxygen vacancy formation energy, located on the (100) surface of ABO3 perovskites, as a rule, is smaller as in the bulk. This slight energy distinction encourages the oxygen vacancy segregation from the ABO3 perovskite bulk to their (100) surfaces. The ABO3 complex oxide (100) surface F-center generated defect levels are positioned nearer to the (100) surface CB bottom than the bulk F-center generated respective defect levels. In contrary, the BaF2, SrF2 and CaF2, both, surface and bulk F-center charges are well localized inside the fluorine vacancy. The ionic rearrangement magnitudes of the adjacent neighboring ions, surrounding the surface and bulk F-centers in BaF2, SrF2 and CaF2 matrixes, are much smaller regarding the respective situation in ABO3 perovskites.","PeriodicalId":18570,"journal":{"name":"Modern Physics Letters B","volume":"6 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2023-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139222470","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 : 2023-11-28DOI: 10.1142/s021798492450115x
S. Su, Shihao Xia, T. Liang, Jincan Chen
It is found that without any additional assumptions, Nernst’s equation can be re-deduced from the experimental data obtained from the thermodynamic systems at ultra-low temperatures, which is different from the derivation processes in textbooks and literature, and consequently, the physical content included by Nernst’s equation should not be referred to as Nernst’s postulate or Nernst’s theorem. It should be renamed as the Nernst statement. This discovery will play an important role in improving the theoretical framework of thermodynamics. It can effectively prevent some artificial assumptions into the third law of thermodynamics, making it a true reflection of the objective world. It solves the awkward problem caused by using a thermodynamic theorem as the core contents of a thermodynamic law for over one hundred years.
{"title":"Two innovative derivation methods of the Nernst equation without any additional assumptions","authors":"S. Su, Shihao Xia, T. Liang, Jincan Chen","doi":"10.1142/s021798492450115x","DOIUrl":"https://doi.org/10.1142/s021798492450115x","url":null,"abstract":"It is found that without any additional assumptions, Nernst’s equation can be re-deduced from the experimental data obtained from the thermodynamic systems at ultra-low temperatures, which is different from the derivation processes in textbooks and literature, and consequently, the physical content included by Nernst’s equation should not be referred to as Nernst’s postulate or Nernst’s theorem. It should be renamed as the Nernst statement. This discovery will play an important role in improving the theoretical framework of thermodynamics. It can effectively prevent some artificial assumptions into the third law of thermodynamics, making it a true reflection of the objective world. It solves the awkward problem caused by using a thermodynamic theorem as the core contents of a thermodynamic law for over one hundred years.","PeriodicalId":18570,"journal":{"name":"Modern Physics Letters B","volume":"15 4","pages":""},"PeriodicalIF":1.9,"publicationDate":"2023-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139215859","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 : 2023-11-28DOI: 10.1142/s0217984924501161
R. Alhefthi, Y. Vinod, K. R. Raghunatha, M. Inc
The motivation of this paper is to explore an oscillatory flow of a magnetohydrodynamics (MHD) couple stress fluid with heat and mass transfer analyses through a porous medium. The modified Darcy–Brinkman couple stress fluid model is employed. There could be many potential applications of this study, such as thermal system, solidification of liquid crystals, cooling of metallic plates in a bath, exotic lubricants and colloidal solutions. In the wake of these potential applications, the study of MHD couple stress fluid flow with additional diffusing components has been found to be innovative and very interesting in the analysis of the influence of combined magnetic effects, couple stress fluid and two solutes. A governing coupled nonlinear partial differential equation with boundary constraints represents the modeled flow problem. In addition, these equations are converted into nondimensional form by employing the suitable nondimensionalizing quantities. It is possible to attain analytic solutions to the dimensionless equations that control the liquid flow, and the consequences of the flow’s confines on velocity, temperature, concentration and skin friction profile are examined and also the results are discussed through graphs. It is noteworthy that when the injection level on the heated plate is increased, the skin friction on each channel plate also increases.
{"title":"Couple stress effects on the MHD triple-diffusive oscillatory flow in a fluid-saturated porous layer","authors":"R. Alhefthi, Y. Vinod, K. R. Raghunatha, M. Inc","doi":"10.1142/s0217984924501161","DOIUrl":"https://doi.org/10.1142/s0217984924501161","url":null,"abstract":"The motivation of this paper is to explore an oscillatory flow of a magnetohydrodynamics (MHD) couple stress fluid with heat and mass transfer analyses through a porous medium. The modified Darcy–Brinkman couple stress fluid model is employed. There could be many potential applications of this study, such as thermal system, solidification of liquid crystals, cooling of metallic plates in a bath, exotic lubricants and colloidal solutions. In the wake of these potential applications, the study of MHD couple stress fluid flow with additional diffusing components has been found to be innovative and very interesting in the analysis of the influence of combined magnetic effects, couple stress fluid and two solutes. A governing coupled nonlinear partial differential equation with boundary constraints represents the modeled flow problem. In addition, these equations are converted into nondimensional form by employing the suitable nondimensionalizing quantities. It is possible to attain analytic solutions to the dimensionless equations that control the liquid flow, and the consequences of the flow’s confines on velocity, temperature, concentration and skin friction profile are examined and also the results are discussed through graphs. It is noteworthy that when the injection level on the heated plate is increased, the skin friction on each channel plate also increases.","PeriodicalId":18570,"journal":{"name":"Modern Physics Letters B","volume":"331 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2023-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139218654","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 : 2023-11-28DOI: 10.1142/s0217984923420034
Xingyu Ma, M. Zeng, Zhangkai Cao, Shiping Feng
The low-temperature electrical transport in the normal-state of overdoped cuprate superconductors is investigated based on the t-J model. The momentum relaxation due to the umklapp scattering between electrons by the exchange of the effective spin propagator is employed to evaluate the electrical resistivity within the framework of the Boltzmann transport theory. It is shown that the quadratic temperature dependence of the resistivity develops in the far-lower-temperature region, and is followed by a nonlinear temperature dependence of the resistivity in an extremely-narrow-crossover region and a linear temperature dependence of the resistivity in the low-temperature region. The obtained results also show that the same spin excitation governs both superconductivity and the electron umklapp scattering responsible for the low-temperature linear in temperature resistivity in the overdoped regime.
{"title":"Low-temperature electrical transport in the normal-state of overdoped cuprate superconductors","authors":"Xingyu Ma, M. Zeng, Zhangkai Cao, Shiping Feng","doi":"10.1142/s0217984923420034","DOIUrl":"https://doi.org/10.1142/s0217984923420034","url":null,"abstract":"The low-temperature electrical transport in the normal-state of overdoped cuprate superconductors is investigated based on the t-J model. The momentum relaxation due to the umklapp scattering between electrons by the exchange of the effective spin propagator is employed to evaluate the electrical resistivity within the framework of the Boltzmann transport theory. It is shown that the quadratic temperature dependence of the resistivity develops in the far-lower-temperature region, and is followed by a nonlinear temperature dependence of the resistivity in an extremely-narrow-crossover region and a linear temperature dependence of the resistivity in the low-temperature region. The obtained results also show that the same spin excitation governs both superconductivity and the electron umklapp scattering responsible for the low-temperature linear in temperature resistivity in the overdoped regime.","PeriodicalId":18570,"journal":{"name":"Modern Physics Letters B","volume":"330 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2023-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139217281","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 : 2023-11-28DOI: 10.1142/s0217984924501331
X. Zha, Irfan Ahmed, Muhammad Imran, Syed Maaz Ahmed Rizvi, Hina Magsi, Yanpeng Zhang
Quantum orthogonal arrays are combinatorial designs with a remarkable class of genuinely multipartite highly entangled states. In this paper, we propose the method for constructing maximally multi-qubit entangled state through phase parameters of orthogonal arrays. Using this method, we not only determine that maximally n-qubit entangled state, but also find the [Formula: see text] orthogonal array that gives maximally [Formula: see text] entangled states. Such states play an important role in quantum theory with a high degree of multipartite entanglement.
量子正交阵列是一种组合设计，具有一类非凡的真正多方高度纠缠态。本文提出了通过正交阵列的相位参数构建最大多量子比特纠缠态的方法。利用这种方法，我们不仅能确定最大 n 量子位纠缠态，还能找到给出最大[公式：见正文]纠缠态的[公式：见正文]正交阵列。这种状态在具有高度多方纠缠的量子理论中发挥着重要作用。
{"title":"Phase parameters of orthogonal arrays and special maximally multi-qubit entangled states","authors":"X. Zha, Irfan Ahmed, Muhammad Imran, Syed Maaz Ahmed Rizvi, Hina Magsi, Yanpeng Zhang","doi":"10.1142/s0217984924501331","DOIUrl":"https://doi.org/10.1142/s0217984924501331","url":null,"abstract":"Quantum orthogonal arrays are combinatorial designs with a remarkable class of genuinely multipartite highly entangled states. In this paper, we propose the method for constructing maximally multi-qubit entangled state through phase parameters of orthogonal arrays. Using this method, we not only determine that maximally n-qubit entangled state, but also find the [Formula: see text] orthogonal array that gives maximally [Formula: see text] entangled states. Such states play an important role in quantum theory with a high degree of multipartite entanglement.","PeriodicalId":18570,"journal":{"name":"Modern Physics Letters B","volume":"76 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2023-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139221839","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}
With the rapid development of electronics, the application and research of two-dimensional materials have been at the forefront of the world’s scientific research. Black phosphorus (BP) has the advantages of large specific surface area, anisotropy, band tunability, high electrical conductivity and high theoretical specific capacity, which make it very promising for research in the fields of medicine, aerospace and electrochemistry. This paper calculates the electronic structure and adsorption properties of BP in water for different heavy metal ions of Pb[Formula: see text], Hg[Formula: see text] and Cd[Formula: see text], including adsorption energy, bandgap, electron density and Mulliken population analysis, based on the first-principles approach of density generalized theory. First principles are quantum mechanical calculations based on density functional theory (DFT), which is a dominant well-developed method in the field of materials simulations, with low errors and high efficiency, especially in systems containing metallic particles. The results showed that the Pb[Formula: see text] adsorption system in water was more stable than the Hg[Formula: see text] adsorption system and the Cd[Formula: see text] adsorption system. The bandgap values of 0.617, 0.785 and 0.715[Formula: see text]eV of BP after adsorption of Pb[Formula: see text], Hg[Formula: see text] and Cd[Formula: see text] in water are smaller compared to 0.891[Formula: see text]eV of intrinsic BP, and its properties change from direct bandgap semiconductor to indirect bandgap semiconductor. The higher the stability of a system for the adsorption of different heavy metal ions by BP, the higher the internal electron activity of the adsorption system and the amount of electron transfer. Meanwhile, it is concluded that the electrons mainly transfer from P to heavy metal ions in all the adsorption systems. The electron transfer of the BP-Pb[Formula: see text], Hg[Formula: see text], and Cd[Formula: see text] adsorption system occurs mainly in the p, s, and s/p orbitals, respectively. The above content investigated the electronic structure changes and internal electron transfer of heavy metal ions adsorbed by black phosphorus in water, expecting to provide a new reference basis for the detection of heavy metal ions in industrial wastewater using black phosphorus.
随着电子技术的飞速发展，二维材料的应用和研究一直处于世界科学研究的前沿。黑磷（BP）具有比表面积大、各向异性、能带可调性、高导电性和高理论比容量等优点，在医学、航空航天和电化学等领域的研究中大有可为。本文基于密度泛函理论的第一性原理方法，计算了 BP 在水中对不同重金属离子 Pb[式：见正文]、Hg[式：见正文]和 Cd[式：见正文]的电子结构和吸附特性，包括吸附能、带隙、电子密度和 Mulliken 种群分析。第一性原理是基于密度泛函理论（DFT）的量子力学计算，该方法是材料模拟领域发展成熟的主流方法，误差小、效率高，尤其是在含有金属颗粒的体系中。结果表明，水中的铅[式：见正文]吸附体系比汞[式：见正文]吸附体系和镉[式：见正文]吸附体系更稳定。BP在水中吸附铅[式：见正文]、汞[式：见正文]和镉[式：见正文]后的带隙值分别为0.617、0.785和0.715[式：见正文]eV，小于本征BP的0.891[式：见正文]eV，其性质由直接带隙半导体变为间接带隙半导体。BP吸附不同重金属离子体系的稳定性越高，吸附体系的内部电子活度和电子转移量就越大。同时，可以得出结论：在所有吸附体系中，电子主要从 P 向重金属离子转移。BP-Pb[式：见正文]、Hg[式：见正文]和Cd[式：见正文]吸附体系的电子转移分别主要发生在p、s和s/p轨道上。以上内容研究了黑磷吸附水中重金属离子的电子结构变化和内部电子转移，期望为利用黑磷检测工业废水中的重金属离子提供新的参考依据。
{"title":"First-principles study on the adsorption of divalent heavy metal ions by black phosphorus in water","authors":"Ying Wang, Haining Wang, Guili Liu, Ling Wei, Guoying Zhang","doi":"10.1142/s021798492450129x","DOIUrl":"https://doi.org/10.1142/s021798492450129x","url":null,"abstract":"With the rapid development of electronics, the application and research of two-dimensional materials have been at the forefront of the world’s scientific research. Black phosphorus (BP) has the advantages of large specific surface area, anisotropy, band tunability, high electrical conductivity and high theoretical specific capacity, which make it very promising for research in the fields of medicine, aerospace and electrochemistry. This paper calculates the electronic structure and adsorption properties of BP in water for different heavy metal ions of Pb[Formula: see text], Hg[Formula: see text] and Cd[Formula: see text], including adsorption energy, bandgap, electron density and Mulliken population analysis, based on the first-principles approach of density generalized theory. First principles are quantum mechanical calculations based on density functional theory (DFT), which is a dominant well-developed method in the field of materials simulations, with low errors and high efficiency, especially in systems containing metallic particles. The results showed that the Pb[Formula: see text] adsorption system in water was more stable than the Hg[Formula: see text] adsorption system and the Cd[Formula: see text] adsorption system. The bandgap values of 0.617, 0.785 and 0.715[Formula: see text]eV of BP after adsorption of Pb[Formula: see text], Hg[Formula: see text] and Cd[Formula: see text] in water are smaller compared to 0.891[Formula: see text]eV of intrinsic BP, and its properties change from direct bandgap semiconductor to indirect bandgap semiconductor. The higher the stability of a system for the adsorption of different heavy metal ions by BP, the higher the internal electron activity of the adsorption system and the amount of electron transfer. Meanwhile, it is concluded that the electrons mainly transfer from P to heavy metal ions in all the adsorption systems. The electron transfer of the BP-Pb[Formula: see text], Hg[Formula: see text], and Cd[Formula: see text] adsorption system occurs mainly in the p, s, and s/p orbitals, respectively. The above content investigated the electronic structure changes and internal electron transfer of heavy metal ions adsorbed by black phosphorus in water, expecting to provide a new reference basis for the detection of heavy metal ions in industrial wastewater using black phosphorus.","PeriodicalId":18570,"journal":{"name":"Modern Physics Letters B","volume":"224 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2023-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139226670","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 : 2023-11-27DOI: 10.1142/s0217984924500817
Y. El Krimi, R. Masrour
In this paper, we will investigate the structural, electronic, mechanical, magnetic and optical properties of Heusler Mn2NiAl (MNA) compound using the Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA) of the full potential linearized augmented plane-wave method for exchange and use correlations, modified Becke–Johnson and GGA+U Hubbard parameter. The calculated band structure (BS) and density of states (DOS) of MNA showed a metallic (GGA), nearly half-metallic (mBJ) and half metallic (GGA+U) behavior. Moreover, the magnetic computed magnetic moments by GGA+U are higher compared to GGA and mBJ results. Bulk modulus, shear modulus, Voigt and Reuss polycrystalline elastic modulus, Debye temperature, sound velocities, the melting temperatures, [Formula: see text] ratio, Young’s modulus and Poisson’s ratio were obtained. The elastic anisotropy of MNA alloy was analyzed using 2D and 3D figures of directional dependence of Poisson’s ratio, shear modulus, linear compressibility and Young’s modulus. Studies have shown that the Heusler material MNA has magnetic and anisotropic properties and is mechanically stable.
{"title":"Study of structural, elastic, electronic, optical and magnetic properties of Heusler Mn2NiAl: Ab initio calculations","authors":"Y. El Krimi, R. Masrour","doi":"10.1142/s0217984924500817","DOIUrl":"https://doi.org/10.1142/s0217984924500817","url":null,"abstract":"In this paper, we will investigate the structural, electronic, mechanical, magnetic and optical properties of Heusler Mn2NiAl (MNA) compound using the Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA) of the full potential linearized augmented plane-wave method for exchange and use correlations, modified Becke–Johnson and GGA+U Hubbard parameter. The calculated band structure (BS) and density of states (DOS) of MNA showed a metallic (GGA), nearly half-metallic (mBJ) and half metallic (GGA+U) behavior. Moreover, the magnetic computed magnetic moments by GGA+U are higher compared to GGA and mBJ results. Bulk modulus, shear modulus, Voigt and Reuss polycrystalline elastic modulus, Debye temperature, sound velocities, the melting temperatures, [Formula: see text] ratio, Young’s modulus and Poisson’s ratio were obtained. The elastic anisotropy of MNA alloy was analyzed using 2D and 3D figures of directional dependence of Poisson’s ratio, shear modulus, linear compressibility and Young’s modulus. Studies have shown that the Heusler material MNA has magnetic and anisotropic properties and is mechanically stable.","PeriodicalId":18570,"journal":{"name":"Modern Physics Letters B","volume":"14 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2023-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139231220","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 : 2023-11-27DOI: 10.1142/s0217984923420010
Keisuke Matsui, Naoya Yoshikane, Anastasia G. V. Terzidou, J. Arvanitidis, S. Kawaguchi, Yoshiki Kubota, K. Prassides
To date, superconductivity in fullerides has been almost exclusively tuned by (chemical or physical) pressure control of the conduction bandwidth, W at half filling. This contrasts sharply with the extensive control of the superconducting transition temperature, [Formula: see text] in atom-based superconductors such as the cuprates and iron pnictides and chalcogenides via changes in valence (bandfilling). Here, we investigate the effect of doping away from the exactly half-filled [Formula: see text] level in quaternary face-centered-cubic (fcc) — structured fulleride solids with nominal composition ([Formula: see text]Csx)[Formula: see text][Formula: see text] ([Formula: see text]), in which divalent [Formula: see text] ions partially replace monovalent alkali [Formula: see text]/[Formula: see text] ions. The resulting charged-modified fullerides in which the [Formula: see text] bandwidth is also varied with changing x show a dome-shaped dependence of [Formula: see text] on interfullerene separation in analogy with their half-filled antecedents. However, following electron injection beyond half-filling, the superconductivity dome is found to shift towards shorter interfullerene separations, i.e. towards increased conduction bandwidths.
迄今为止，富勒化物的超导性几乎完全是通过（化学或物理）压力控制传导带宽（半填充时的 W）来调节的。这与通过价态变化（带填充）广泛控制铜氧化物、铁锑化物和铬化镓等原子基超导体的超导转变温度[公式：见正文]形成了鲜明对比。在这里，我们研究了在标称成分为（[式：见正文]Csx）[式：见正文][式：见正文]（[式：见正文]）的四元面心立方（fcc）结构富勒化物固体中掺杂远离精确半填充[式：见正文]水平的影响，其中二价[式：见正文]离子部分取代了一价碱[式：见正文]/[式：见正文]离子。由此产生的带电改性富勒烯，其中的[式：见正文]带宽也随着 x 的变化而变化，与半填充的前代富勒烯类似，[式：见正文]对富勒烯间的分离呈圆顶形依赖关系。然而，当电子注入量超过半填充量时，超导穹顶会向更短的富勒烯间距移动，即向更高的传导带宽移动。
{"title":"Electron injection into superconducting trivalent fullerides close to the Mott transition boundary","authors":"Keisuke Matsui, Naoya Yoshikane, Anastasia G. V. Terzidou, J. Arvanitidis, S. Kawaguchi, Yoshiki Kubota, K. Prassides","doi":"10.1142/s0217984923420010","DOIUrl":"https://doi.org/10.1142/s0217984923420010","url":null,"abstract":"To date, superconductivity in fullerides has been almost exclusively tuned by (chemical or physical) pressure control of the conduction bandwidth, W at half filling. This contrasts sharply with the extensive control of the superconducting transition temperature, [Formula: see text] in atom-based superconductors such as the cuprates and iron pnictides and chalcogenides via changes in valence (bandfilling). Here, we investigate the effect of doping away from the exactly half-filled [Formula: see text] level in quaternary face-centered-cubic (fcc) — structured fulleride solids with nominal composition ([Formula: see text]Csx)[Formula: see text][Formula: see text] ([Formula: see text]), in which divalent [Formula: see text] ions partially replace monovalent alkali [Formula: see text]/[Formula: see text] ions. The resulting charged-modified fullerides in which the [Formula: see text] bandwidth is also varied with changing x show a dome-shaped dependence of [Formula: see text] on interfullerene separation in analogy with their half-filled antecedents. However, following electron injection beyond half-filling, the superconductivity dome is found to shift towards shorter interfullerene separations, i.e. towards increased conduction bandwidths.","PeriodicalId":18570,"journal":{"name":"Modern Physics Letters B","volume":"14 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2023-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139234749","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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