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Chinese Physics B 2010年第8期19卷 356-363页

作者：郭平郑继明赵佩郑琳琳任兆玉 Physics Department Northwest University Institute of Photonics & Photon-Technology Northwest University

The Ira （n=1-13） clusters are studied using the relativistic density functional method with generalized gradient approximation. A series of low-lying structures with different spin multiplicities have been considered. It is found that all the lowest-energy Ira （n=4-13） geometries prefer non-compact structures rather than compact structure growth pattern. And the cube structure is a very stable cell for the lowest-energy Ira （n 〉 8） clusters. The second-order difference of energy, the vertical ionization potentials, the electron affinities and the atomic average magnetic moments for the lowest-energy Ira geometries all show odd even alternative behaviours.

关键词： density functional method the lowest-energy structures of Irn clusters electronic and magnetic properties

First-principles study on the structure, electronic and magnetic properties of HoSin （n=1-12, 20） clusters

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Frontiers of physics 2014年第2期9卷 210-218页

作者： Tai-Gang Liu Wen-Qing Zhang Yan-Li Li School of Life Science and Technology Xinxiang Medical University Xinxiang 453003 China School of Mechanics and electronics Henan Institute of Science and Technology Xinxiang 453003 China Department of Physics Wuhan University of Technology Wuhan 430070 China

The structure, electronic and magnetic properties of HoSin（n= 1 - 12, 20） clusters have been widely investigated by first-principles calculation method based on density flmctional theory （DFT）. From our calculation results, we find that for HoSin（n=1- 12） clusters except n = 7.10, the most stable structures are a replacement of Si atom in the corresponding pure Sin＋1 clusters by Ho atom. The doping of Ho atom makes the stability of Si clusters enhance remarkably, and HoSin（n = 2, 5, 8, 11） clusters are more stable than their neighboring clusters. The magnetic moment of Ho atom in HoSin （n = 1 - 12, 20） clusters mainly comes from of electron of tto, and never quenches.

关键词： structure stability electronic and magnetic properties HoSin cluster

Theoretical Study of the Structural, electronic, and magnetic properties of Zirconium-doped Aluminum Clusters：AlnZr(n = 1～14)

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Chinese Journal of Structural Chemistry 2017年第10期36卷 1697-1710页

作者：任芳琴吕瑾张富强马文瑾 School of Chemical and Material Science Shanxi Normal University

The geometrical structures, stabilities, electronic and magnetic properties of AlnZr（n = 1~14） clusters have been systematically investigated using density functional theory. It is found that for the optimized clusters the zirconium atom prefers to remain on the surface, and the growth patterns are organized as follows： Zr substituted Aln＋1 clusters or Zr capped Aln clusters as well as Al added Aln-1Zr clusters. All doped clusters exhibit relatively larger average binding energies and magnetic behaviors compared with pure Aln＋1 counterpart. The calculated fragmentation energies and second-order difference of energies exhibit pronounced odd-even alternation behavior as a function of the cluster size when n = 3~13. In all AlnZr clusters, there exits internal hybridization in both Al and Zr atoms and charge transfer from Al to Zr atom, which reflects the strong interactions between the two kinds of atoms. The magnetic property analysis shows that the 4d electrons of Zr atom are the main origin for cluster magnetism.

关键词： density functional theory Zr-doped AI clusters stability electronic and magnetic properties

Hydrogenation:An Effective Approach to Modulate the electronic and magnetic properties of Germanium Nanoribbons

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Hydrogenation:An Effective Approach to Modulate the Electron...

Stability of small Ni-Ti bimetallic clusters studied by density functional theory

中国化学会第30届学术年会-第十九分会：化学中的量子与经典动力学

作者： Jingwei Liu Wei Chen Guangtao Yu Xuri Huang Institute of Theoretical Chemistry International Joint Research Laboratory of Nano-Micro Architecture Chemistry Jilin University

By the means of first-principles computations, we investigated the geometries, stabilities, electronic and magnetic properties of fully and partially hydrogenated germanium nanoribbons(GeNRs). Independent of chirality and ribbon width, all of the fully hydrogenated GeNRs(fH-GeNRs) can exhibit the non-magnetic semiconducting characteristic with a band-gap of 1.156.846 eV, where their band-gap slightly decreases with the increase of ribbon width. By hydrogenating GeNRs from both the edges to center step by step, we also obtained partially hydrogenated zigzag GeNRs(pH-zGeNRs) and armchair ones(pH-aGeNRs), which can be viewed as the combination of hydrogenated and pristine GeNRs. Our computational results reveal that the different electronic and magnetic proerties can be observed between pH-zGeNRs and pH-aGeNRs. Specifically, the pH-zGeNRs can exhibit the antiferromagnetic ground state and a band gap about 0.2 eV(much smaller than those of fH-zGeNRs), where the hydrogenation ratio has almost no effect on the band gap. Contrastively, all of the pH-aGeNRs are nonmagnetic semiconductors with the three-families-behavior(N=3p, 3p+1 and 3p+2), and their band gaps can be almost same as the prinstine aGeNRs, whose ribbon width is equal to the unhydrogenated part of correlative pH-aGeNR. Obviously, the hydrogenation is an effective approach to tune the band structure of GeNRs, which will be advantageous for promoting Ge-based nanomaterials in the application of multifunctional nanodevices.

关键词： First principles computation Hydrogenation Germatium nanoribbons Band structure electronic and magnetic properties

来源： cnki会议 cnki会议评论

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Chinese Physics B 2010年第4期19卷 185-192页

作者：陈振岗谢尊李有成马庆敏刘英 Department of Physics and Hebei Advanced Thin Films Laboratory Hebei Normal University Department of Basic Courses Hebei Botou Vocational College

The low-energy structures and the electronic and the magnetic properties of small NinTin （n ： 1-6） and NimTin （1 ≤ n ≤ 4, 1≤m ≤ 4, n ≠m） clusters are investigated by performing all-electron calculations based on density functional theory. Ground states and several isomers near the ground states are determined for these clusters. The results indicate that the growth of small Ni,nTin clusters prefers to form rich Ti-Ni and Ti Ti bonds. When the percentage of titanium atoms is significantly greater than that of nickel atoms, the nickel atoms are most frequently found above the surface; in contrast, the titanium atoms prefer the bridging sites. A Mulliken spin population analysis indicates that the total spin of titanium-nickel clusters is not always zero.

关键词： NimTin clusters lowest-energy structure electronic and magnetic properties

Density Functional Study on the Geometries and magnetic properties of Bimetallic Clusters:Au_nM^-(1≤n≤8;M=In,Tl)

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Chinese Journal of Structural Chemistry 2015年第11期34卷 1633-1640页

作者：宋晓慧张彩云 Department of Chemistry and Material Science Shanxi Normal University

The geometries, relative stabilities, energy gaps, binding energies, frequencies, electronic structures and magnetic properties of the AunM＂ clusters （l^n^8; M = In, TI） are systematically investigated by the first-principles method at the PW91PW91 level with the basis set of CEP-121G. The results show that doping with a single In/Tl atom can dramatically affect the ground-state geometries of gold clusters. The energy calculations show that the M-doped can enhance the stability of Aun＋（ clusters and change their chemical activities. NPA results show charge transfers occur among the atoms and valence electrons within one atom. The calculated energy gap shows the same odd-even alternation tendency with cluster size. Furthermore, both the total and local magnetic moments display an obvious even-odd alternation phenomenon with the increase of gold atoms.

关键词： density functional theory geometric structure electronic and magnetic properties

Edge-Dependent electronic and magnetic Characteristics of Freestanding β_(12)-Borophene Nanoribbons

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Nano-Micro Letters 2018年第1期10卷 124-136页

作者： Sahar Izadi Vishkayi Meysam Bagheri Tagani Department of Physics Computational Nanophysics Laboratory (CNL) University of Guilan

This work presents an investigation of nanoribbons cut from β_(12)-borophene sheets by applying the density functional theory. In particular, the electronic and magnetic properties of borophene nanoribbons(BNR) are studied. It is found that all the ribbons considered in this work behave as metals, which is in good agreement with the recent experimental results. β_(12)-BNR has significant diversity due to the existence of five boron atoms in a unit cell of the sheet. The magnetic properties of the ribbons are strongly dependent on the cutting direction and edge profile. It is interesting that a ribbon with a specific width can behave as a normal or a ferromagnetic metal with magnetization at just one edge or two edges. Spin anisotropy is observed in some ribbons, and the magnetic moment is not found to be the same in both edges in an antiferromagnetic configuration. This effect stems from the edge asymmetry of the ribbons and results in the breaking of spin degeneracy in the band structure. Our findings show that β_(12) BNRs are potential candidates for next-generation spintronic devices.

关键词： Borophene nanoribbons electronic and magnetic properties Density functional theory

First-principle investigation on perovskite La_(1-x)Eu_xGaO_3

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Chinese Physics B 2016年第12期25卷 223-227页

作者：顾艳妮徐胜吴小山 Laboratory of Solid State Microstructures and School of Physics Nanjing University Zhangjiagang Campus Jiangsu University of Science and Technology

The pseudopotential method has been used to investigate the structural, electronic and magnetic properties of La1-xEuxGaO3 （x = 0, 0.25, 0.5, 0.75, and 1） within the scheme of generalized gradient approximation. The spin-polarized calculations demonstrate that the ground state is an antiferromagnetic insulator for x ≤ 0.5, while it is ferromagnetic halfmetal at x 〉 0.5. The substitutions of magnetic Eu ions for non-magnetic La ions produce and strength spin polarization, which forcefully urges the system from the insulator to the half metal. Meanwhile, Eu doping strengthens a stoner mechanism for ferromagnetism of La1-xEuxGaO3 （x = 0.75 and 1）, which may lead to a rapid increasing in the total magnetic moment and therefore, antiferromagnetic-ferromagnetic transition happens.

关键词： spin-polarized calculations electronic and magnetic properties Eu-doped Prevskite LaGaO3

Multiscale Approach for Unconventional Superconductors

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Electromagnetic Science 2024年第2期2卷 36-54页

作者： Yangmu Li Chang Liu Wenxin Cheng Jiaxin Li Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China School of Physical Sciences University of Chinese Academy of SciencesBeijing 100190China

The remarkable electromagnetic characteristics inherent in unconventional superconductors have catalyzed the advance-ment of numerous technological innovations,spanning from energy-efficient power transmission and high-field magnets to sensitive detectors and quantum computing *** to the functionality of these applications lies the superconducting characteristics,which govern pivotal phenomena including Cooper pair formation and macroscopic phase coherence,resulting in the attainment of zero electrical resistance,complete diamagnetism,and the Josephson tunneling *** complex phases and orders in these ma-terials significantly alter their key electronic and magnetic properties,posing challenges in elucidating the underlying physics and further enhancing their functional *** multiscale approach,representing a useful strategy for understanding materials across diverse length scales using a variety of experimental tools,can reveal intricate details in real and reciprocal spaces,facilitating *** this brief review,we introduce the principle of the multiscale approach along with examples demonstrating its efficacy in unraveling the electronic and magnetic properties of unconventional superconductors.

关键词： Superconductors Multiscale approach electronic and magnetic properties

Adsorption of 3d-Transition Metal Atoms: an Effective Strategy to Engineer the Band Structure of Zigzag SiC Nanoribbons

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Adsorption of 3d-Transition Metal Atoms: an Effective Strate...