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Band Structure and Quantum Phase Transition of Graphene/h-BN Heterojunction under Local Potential Control 局域电位控制下石墨烯/h-BN异质结的能带结构和量子相变
IF 1.5 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2022-01-01 DOI: 10.12677/cmp.2022.113007
婷婷 唐
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引用次数: 0
First-Principles Study on the Magnetism of Triangular Graphene Quantum Dot with Armchair Edges Decorated by Zigzag Extensions 带之字形延伸的扶手椅边三角形石墨烯量子点磁性的第一性原理研究
IF 1.5 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2022-01-01 DOI: 10.12677/cmp.2022.112005
希超 刘
Using first-principles calculations, we investigate the effect of zigzag extensions on the magnetic properties of triangular graphene quantum dot with armchair edges. The results show that when two or three zigzag extensions are added to the armchair edges of triangular graphene quantum dot, the ground states of most modified structures conform to the Lieb’s theorem, while some structures violate the Lieb’s theorem, which can be attributed to the small energy difference be-tween the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). In addition, we find that the ground states of partial modified structures remain in the low-spin state, while the others change from a low-spin state to a high-spin state. Our findings have important implications for manipulating the magnetism of graphene quantum dot with arm-chair edges.
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引用次数: 0
Preparation and Characterization of LLZO-Based Solid Electrolytes by Al2O3-Assisted Sintering al2o3辅助烧结法制备llzo基固体电解质及其表征
IF 1.5 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2022-01-01 DOI: 10.12677/cmp.2022.111001
鑫 刘
The rapid growth of the lithium-ion battery market has led to higher requirements for the performance and stability of lithium-ion batteries. Traditional liquid organic batteries are prone to short-circuits and cause explosions and fires, posing serious safety hazards. Compared with traditional Li-ion batteries using liquid electrolytes, all-solid-state Li-ion batteries have received extensive attention due to their good stability and safety. Garnet-type solid electrolyte Li 7 La 3 Zr 2 O 12 (LLZO) has high ionic conductivity and is considered to be a promising solid electrolyte. However, the synthesis of LLZO often requires high temperature, but the high temperature could lead to a large amount of lithium evaporation, thus reducing the ionic conductivity of the LLZO-based samples. Therefore, how to reduce the synthesis temperature of LLZO and improve its ionic conductivity is an important topic. Here, we synthesized solid electrolytic Li 6.1 Ga 0.3 La 3 Zr 2 O 12 with garnet-type structure by traditional solid-phase method and introducing Al 2 O 3 as a sintering aid. Compared with the samples without sintering aid, the introduction of Al 2 O 3 not only reduces the sintering temperature, but also significantly increases the ionic conductivity. It is found that adding a small amount of Al 2 O 3 as an additive can reduce the sintering temperature from 1100°C to around 1050˚C. Finally, we found, when the Al 2 O 3 content is 2 wt%, the room-temperature ionic conductivity is the highest at 1.28 mS/cm.
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引用次数: 0
Study on Physical Properties of Two-Dimensional Layered Magnetic Semiconductor Material FePSe3 二维层状磁性半导体材料FePSe3的物理性质研究
IF 1.5 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2022-01-01 DOI: 10.12677/cmp.2022.112003
博 刘
The transition metal phosphorus trisulfides FePSe 3 was successfully grown by chemical vapor
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引用次数: 0
Boundary Effect of Two-Band Superconductors and Its Impact on the Critical Temperature of MgB2 Thin Film 双带超导体的边界效应及其对MgB2薄膜临界温度的影响
IF 1.5 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2022-01-01 DOI: 10.12677/cmp.2022.112006
佳慧 陈
Based on two-band Bogoliubov-de Gennes theory, we study the boundary effect of an interface between two-band superconductor and insulator (or vacuum). New boundary terms are introduced into two-band Ginzburg-Landau free energy, and the characteristic length scale of boundary effect can be estimated. Taking into account this boundary effect, we study the critical temperature dependence of film thickness for magnesium diboride. Our numerical results are in good
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引用次数: 0
First-Principles Study on Adsorption and Decomposition of NOx on Mo (110) Surface Mo(110)表面吸附和分解NOx的第一性原理研究
IF 1.5 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2021-12-30 DOI: 10.1155/2021/3264737
Yunmi Huang, Hai-Jun Luo, C. Dong
Based on the density functional theory, the adsorption and decomposition of NOx (x = 1, 2) on Mo (110) surface are studied with first-principles calculations. Results show that the stable structures of NO2/Mo (110) are MoNO2 (T, μ1-N), MoNO2 (H, μ3-N, O, O′), MoNO2 (S, η2-O, O′), and MoNO2 (L, η2-O, O′). The corresponding adsorption energies for the structures are −3.83 eV, −3.40 eV, −2.81 eV, and −2.60 eV, respectively. Besides, the stable structures of NO/Mo (110) are MoNO (H, μ1-N), MoNO (H, μ2-N, O), and MoNO (H, η1-N) with the corresponding adsorption energies of −3.75 eV, −3.57 eV, and −3.01 eV, respectively. N and O atoms are easily adsorbed at the hollow sites on Mo (110) surfaces, and their adsorption energies reach −7.02 eV and −7.70 eV, respectively. The preferable decomposition process of MoNO2 (H, μ3-N, O, O′) shows that the first and second deoxidation processes need to overcome energy barriers of 0.11 eV and 0.64 eV, respectively. All these findings indicate that NO2 is relatively easy to dissociate on Mo (110) surface.
基于密度泛函理论,用第一性原理计算研究了NOx (x = 1,2)在Mo(110)表面的吸附和分解。结果表明,NO2/Mo(110)的稳定结构为MoNO2 (T, μ1-N)、MoNO2 (H, μ3-N, O, O’)、MoNO2 (S, η2-O, O’)和MoNO2 (L, η2-O, O’)。相应的吸附能分别为−3.83 eV,−3.40 eV,−2.81 eV和−2.60 eV。NO/Mo(110)的稳定结构为MoNO (H, μ1-N)、MoNO (H, μ2-N, O)和MoNO (H, η - n),对应的吸附能分别为- 3.75 eV、- 3.57 eV和- 3.01 eV。N和O原子在Mo(110)表面的空穴位置易于吸附,其吸附能分别达到- 7.02 eV和- 7.70 eV。MoNO2 (H, μ3-N, O, O’)的较优分解过程表明,第一次和第二次脱氧过程分别需要克服0.11 eV和0.64 eV的能垒。这些结果表明NO2在Mo(110)表面相对容易解离。
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引用次数: 0
Plasmon Mediation of Charge Pairing in High Temperature Superconductors 高温超导体中电荷对的等离子体介质
IF 1.5 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2021-12-28 DOI: 10.1155/2021/7234840
A. Mukubwa, J. Makokha
A Bose-Einstein condensate (BEC) of a nonzero momentum Cooper pair constitutes a composite boson or simply a boson. We demonstrated that the quantum coherence of the two-component BEC (boson and fermion condensates) is controlled by plasmons. It has been proposed that plasmons, observed in both electron-doped and hole-doped cuprates, originates from the long-range Coulomb screening, where the transfer momentum q ⟶ 0 . We further show that the screening mediates boson-fermion pairing at condensate state. While only about 1 % of plasmon energy mediates the charge pairing, most of the plasmon energy is used to overcome the modes that compete against superconductivity such as phonons, charge density waves, antiferromagnetism, and damping effects. Additionally, the dependence of frequency of plasmons on the material of a superconductor is also explored. This study gives a quantum explanation of the modes that enhance and those that inhibit superconductivity. The study informs the nature of electromagnetic radiations (EMR) that can enhance the critical temperature of such materials.
非零动量库珀对的玻色-爱因斯坦凝聚(BEC)构成复合玻色子或简单的玻色子。我们证明了双组分BEC(玻色子和费米子凝聚)的量子相干性是由等离子体控制的。已经提出,在电子掺杂和空穴掺杂铜酸盐中观察到的等离子体激元起源于远程库仑屏蔽,其中转移动量q为0。我们进一步证明了筛选介导玻色子-费米子在凝聚态的配对。虽然只有大约1%的等离子体能量介导电荷配对,但大部分等离子体能量用于克服与超导性竞争的模式,如声子、电荷密度波、反铁磁性和阻尼效应。此外,还探讨了等离子体激元的频率与超导体材料的关系。这项研究给出了增强和抑制超导模式的量子解释。这项研究揭示了电磁辐射(EMR)的本质,它可以提高这类材料的临界温度。
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引用次数: 1
A First-Principles Study of Gas Molecule Adsorption on Carbon-, Nitrogen-, and Oxygen-Doped Two-Dimensional Borophene 掺杂碳、氮、氧的二维硼罗芬吸附气体分子的第一性原理研究
IF 1.5 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2021-12-20 DOI: 10.1155/2021/3760631
X. Qin, Wanjun Yan, Dongxiang Li, Zhongzheng Zhang, Shaobo Chen
A first-principles study was performed to investigate the adsorption properties of gas molecules (CO, CO2, NO, and NO2) on carbon- (C-), nitrogen- (N-), and oxygen-doped (O) borophene. The adsorption energies, adsorption configurations, Mulliken charge population, surface work functions, and density of states (DOS) of the most stable doped borophene/gas-molecule configurations were calculated, and the interaction mechanisms between the gas molecules and the doped borophene were further analyzed. The results indicated that most of the gas molecules exhibited strong chemisorption at the VB site (the center of valley bottom B–B bond) of the doped borophene (compared to pristine borophene). Electronic property analysis of the C-doped borophene/CO2 and the NO2 adsorption system revealed that there were numerous charge transfers from the C-doped borophene to the CO2 and NO2 molecules. This indicated that C-doped borophene was an electron donor, and the CO2 and NO2 molecules served as electron acceptors. In contrast to variations in the adsorption energies, electronic properties, and surface work functions of the different gas, C-, N-, and O-doped borophene adsorption systems, we concluded that the C-, N-, and O-doped borophene materials will improve the sensitivity of CO, CO2, and NO2 molecule; this improvement of adsorption properties indicated that C-, N-, and O-doped borophene materials are excellent candidates for surface work functions transistor to detect gas molecules.
采用第一性原理研究了气体分子(CO, CO2, NO和NO2)在碳- (C-),氮- (N-)和氧掺杂(O)硼罗芬上的吸附特性。计算了最稳定掺杂硼罗芬/气体分子构型的吸附能、吸附构型、Mulliken电荷居群、表面功函数和态密度(DOS),并进一步分析了气体分子与掺杂硼罗芬的相互作用机理。结果表明,与原始硼罗芬相比,大多数气体分子在掺杂硼罗芬的VB位点(谷底B-B键中心)表现出较强的化学吸附。对c掺杂硼罗芬/CO2和NO2吸附体系的电子性质分析表明,掺杂硼罗芬向CO2和NO2分子有大量的电荷转移。这表明掺杂c的硼罗芬是电子给体,而CO2和NO2分子是电子受体。对比不同气体、C-、N-和o掺杂硼罗芬吸附体系的吸附能、电子性质和表面功函数的变化,我们得出结论:C、N-和o掺杂硼罗芬材料将提高CO、CO2和NO2分子的灵敏度;这种吸附性能的改善表明,C、N和o掺杂硼罗芬材料是表面工作功能晶体管检测气体分子的优秀候选者。
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引用次数: 4
Thermal Conductivity of Graphitic Carbon Nitride Nanotubes: A Molecular Dynamics Study 石墨氮化碳纳米管的热导率:分子动力学研究
IF 1.5 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2021-12-15 DOI: 10.1155/2021/7188175
Hui Guo, Chunqing Huo, Liang Yang, Shiwei Lin
Graphitic carbon nitride (g-C3N4) nanotubes are recently gaining increasing interest due to their extraordinary physicochemical properties. In the following, we report on simulations using a method of nonequilibrium molecular dynamics and focus on the thermal conductivity variation of g-C3N4 nanotubes with respect to different temperatures, diameters, and chiral angles. In spite of the variation of diameters and chiral angles, the structure of nanotubes possesses high stability in the temperature range from 200 K to 600 K. Although there is little change of the thermal conductivity per unit arc length for nanotubes with the same diameter at different temperatures, it decreases significantly with increasing diameters at the same temperature. The thermal conductivity at different chiral angles has little to do with how temperature changes. Simulation results show that the vibrational density of states of nanotubes distributed, respectively, at ∼11 THz and ∼32 THz, indicating that heat in nanotubes is mostly carried by phonons with frequencies lower than 10 THz.
石墨氮化碳(g-C3N4)纳米管由于其特殊的物理化学性质,近年来受到越来越多的关注。在下面,我们报告了使用非平衡分子动力学方法的模拟,并重点研究了g-C3N4纳米管在不同温度、直径和手性角下的导热系数变化。尽管纳米管的直径和手性角发生了变化,但在200 ~ 600 K的温度范围内,纳米管的结构具有很高的稳定性。相同直径的纳米管单位弧长热导率在不同温度下变化不大,但在相同温度下,随着直径的增大,单位弧长热导率显著降低。不同手性角下的热导率与温度的变化关系不大。模拟结果表明,纳米管态的振动密度分别分布在~ 11 THz和~ 32 THz,表明纳米管中的热量主要由频率低于10 THz的声子携带。
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引用次数: 2
First-Principles Investigation of Structural, Electronic, and Room Temperature Ferromagnetism in Si-Doped Monolayer BN si掺杂单层BN的结构、电子和室温铁磁性第一性原理研究
IF 1.5 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2021-11-30 DOI: 10.1155/2021/5422065
Ahemedin Abedea Ajaybu, Sintayehu Mekonnen Hailemariam
We performed spin-polarized density functional theory (DFT) to investigate the structural, electronic, and magnetic properties of silicon- (Si-) doped monolayer boron nitride (BN). The present study revealed that structural parameters like bond length, bond angle, and lattice parameters increase as Si-doped in the B site of monolayer BN. However, the bandgap of monolayer BN is reduced in the presence of the Si dopant. Moreover, the obtained magnetic moment and analysis of the total density of states (TDOS) show that Si-doped monolayer BN displays ferromagnetism. The calculated ferromagnetic transition temperature (Tc) value for Si concentration of 12.5% is 476 K which exceeds room temperature. The findings are avenues to enhance the application of monolayer BN for spintronics.
我们运用自旋极化密度泛函理论(DFT)研究了掺杂硅(Si)单层氮化硼(BN)的结构、电子和磁性能。本研究发现,单层BN的B位掺杂硅后,键长、键角、晶格参数等结构参数增加。然而,硅掺杂使单层氮化硼的带隙减小。此外,获得的磁矩和态总密度(TDOS)分析表明,掺杂si的单层BN具有铁磁性。计算出Si浓度为12.5%时的铁磁转变温度(Tc)值为476 K,超过室温。研究结果为提高单层氮化硼在自旋电子学中的应用提供了途径。
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引用次数: 2
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Advances in Condensed Matter Physics
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