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First-Principles Calculation of the Topological Nodal-Line Semimetal FeGe_(2)

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材料科学与工程（中英文B版） 2024年第1期14卷 1-6页

作者： Yuchen Zou Jianan Bian Yiming Yu School of Science Jiliang UniversityHangzhou 310018China

The electronic and topological properties of FeGe2 with a tetragonal crystal structure were investigated via first-principles *** results demonstrate that FeGe2 in this structure exhibits anti-ferromagnetism,with two bands crossing the Fermi level nesting each other at high-symmetry points in the Brillouin zone,forming a nodal ring where the nodes intersect in momentum ***,it possesses nontrivial topological surface *** inclusion of SOC(spin-orbit coupling),there are no significant changes observed in the band structure,nodal features,or surface states,indicating the persistence of its topological nodal-line characteristics.

关键词： Topological semimetal first-principles calculations electronic property topological property

Equilibrium geometries and electronic properties of Be_nLi (n=2-15) clusters from first principles

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Chinese Physics B 2008年第10期17卷 3687-3695页

作者：雷雪玲祝恒江王先明罗有华 School of Maths-Physics and Information Sciences Xinjiang Normal University Department of Physics East China University of Science and Technology School of Physics and electronics Henan University

This paper studies the equilibrium geometries and electronic properties of Ben and BenLi clusters, up to n=15, by using density-functional theory（DFT） at B3LYP/6-31G（d） level. The lowest-energy structures of Ben and BenLi clusters were determined. The results indicate that a single lithium impurity enhances the stability and chemical reactivity of the beryllium clusters. It finds that the geometries of the host clusters change significantly after the addition of the lithium atom for n ≥8. The lithium impurity prefers to be on the periphery of beryllium clusters, and occupies vertex sites. Both Be4Li, Be9Li, and Be13Li were found to be particularly stable with higher average binding energy, local peaks of second-order energy difference and fragmentation energies. For all the BenLi clusters studied, we found charge transfers from the Li to Be site and co-existence of covalent and metallic bonding characteristics.

关键词： BenLi clusters DFT lowest-energy structure electronic property

Review of thermal transport and electronic properties of borophene

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Chinese Physics B 2018年第3期27卷 33-42页

作者： Dengfeng Li Ying Chen Jia He Qiqi Tang Chengyong Zhong Guangqian Ding School of Science Chongqing University of Posts and Telecommunications Chongqing 400065 China

In recent years, two-dimensional boron sheets （borophene） have been experimentally synthesized and theoretically proposed as a promising conductor or transistor with novel thermal and electronic properties. We first give a general survey of some notable electronic properties of borophene, including the superconductivity and topological characters. We then mainly review the basic approaches, thermal transport, as well as the mechanical properties of borophene with different configurations. This review gives a general understanding of some of the crucial thermal transport and electronic properties of borophene, and also calls for further experimental investigations and applications on certain scientific community.

关键词： borophene thermal transport electronic property

Chair-like N_(6)^(6-) in AlN_(3) with high-energy density

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Chinese Physics B 2023年第12期32卷 150-157页

作者：郭世泰徐真真耿延雷芮琦杜殿臣李建福王晓丽 School of Physics and electronic Information Yantai UniversityYantai 264005China School of Physics and electronic Engineering Linyi UniversityLinyi 276005China

The search for stable novel polynitrogen clusters has garnered significant attention in the field of energetic materials due to their potential applications as high-energy-density *** this study,a chair-like N_(6)^(6-) ring with N-N single bonds in the AlN_(3) compound is theoretically predicted through first-principles calculations in conjunction with an unbiased structure searching *** predicted AlN_(3) phase exhibits high kinetic and thermodynamic stability,along with a high energy density of 5.04 kJ/g relative to AlN and N_(2) ***,its detonation velocity and pressure are estimated to reach 12.93 km/s and 1009.63 kbar,*** values are greater than those of TNT and HMX,positioning it as a promising candidate for high-energy-density materials in the field of explosive *** analysis of electronic properties and the related chemical bonding patterns indicates that the compounds are stabilized by both Coulomb interactions and covalent *** importantly,the calculated formation of enthalpy indicates that the N_(6)^(6-)anions within AlN_(3) can be synthesized by compressing AlN and N_(2) at a moderate pressure(46 GPa).These findings present a viable approach for synthesizing and stabilizing the all-nitrogen N_(6)^(6-)anions.

关键词： high pressure aluminum nitride electronic property high-energy-density materials

The exclusive surface and electronic effects of Ni on promoting the activity of Pt towards alkaline hydrogen oxidation

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Nano Research 2022年第7期15卷 5865-5872页

作者： Kuncan Wang Hao Yang Juntao Zhang Guomian Ren Tao Cheng Yong Xu Xiaoqing Huang State Key Laboratory of Physical Chemistry of Solid Surfaces College of Chemistry and Chemical EngineeringXiamen UniversityXiamen 361005China Institute of Functional Nano&Soft Materials(FUNSOM) Jiangsu Key Laboratory for Carbon-Based Functional Materials&DevicesSoochow UniversitySuzhou 215123China Guangzhou Key Laboratory of Low-Dimensional Materials and Energy Storage Devices Collaborative Innovation Center of Advanced Energy MaterialsSchool of Materials and EnergyGuangdong University of TechnologyGuangzhou 510006China

Ni modification is considered as an efficient strategy for boosting the performance of Pt towards alkaline hydrogen oxidation reaction(HOR),yet its specific role is largely ***,ultrathin Pt nanowires(NWs)are selected as models for revealing the significance of Ni modification on HOR by precisely positioning Ni on distinct positions of Pt *** solely influences the electronic properties of Pt and thus weakens*H adsorption when it is located in the core of PtNi alloyed NWs,leading to a moderate improvement of alkaline HOR *** Ni is distributed in both core and surface of PtNi alloyed NWs,Ni strongly weakens*H adsorption but strengthens*OH *** the other hand,the electronic properties of Pt are hardly influenced when Ni is deposited on the surface of Pt NWs,on which the strong*H and*OH adsorptions lead to the improved HOR *** work reveals the significance of Ni modification on HOR,but also promotes the fundamental researches on catalyst design for fuel cell reactions and beyond.

关键词： ultrathin Pt nanowire surface decoration Ni location electronic property hydrogen oxidation reaction

First principles investigation of protactinium-based oxide-perovskites for flexible opto electronic devices

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Chinese Physics B 2017年第4期26卷 368-376页

作者： Nazia Erum Muhammad Azhar Iqbal Physics Department University of the PunjabQuaid-e-Azam CampusP.O.Box 54590 LahorePakistan School of Science University of Management and TechnologyC-llJohar Town CampusP.O.Box 54770 LahorePakistan

The structural,elastic,mechanical,electronic,and optical properties of KPaO_3 and RbPaO_3 compounds are investigated from first-principles calculations by using the WIEN2 k code in the frame of local density approximation（LDA） and generalized gradient approximation（GGA）.The calculated ground state quantities,such as lattice constant（α_0）,ground state energy（E）,bulk modulus（S）,and their pressure derivative（B_p） are in reasonable agreement with the present analytical and previous theoretical results and available experimental *** on several elastic and mechanical parameters,the structural stability,hardness,stiffness and the brittle and ductile behaviors are discussed,which reveal that protactiniumbased oxide series of perovskites is mechanically stable and possesses weak resistance to shear deformation compared with resistance to unidirectional compression while flexible and covalent behaviors are dominated in *** analysis of band profile through Trans-Blaha modified Becke-Johnson（TB-mBJ） potential highlights the underestimation of bandgap with traditional density functional theory（DFT） *** contribution of electronic states is investigated by means of total and partial density of states and it can be evaluated that both compounds are（Γ-Γ） direct bandgap *** fundamental optical properties are analyzed while attention is paid to absorption and reflection spectra to explore extensive absorptions and reflections of these compounds in high frequency *** present method represents an influential approach to calculating the whole set of elastic,mechanical,and opto-electronic parameters,which would conduce to the understanding of various physical phenomena and empower the device engineers to implement these materials in flexible opto-electronic applications.

关键词： first-principles study oxide perovskites mechanical property electronic property optical property

Functionalizations of boron nitride nanostructures

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Science China(Technological Sciences) 2021年第1期64卷 1-10页

作者： BAI YaLei XUE MinMin ZHAO ZhiQiang ZHANG ZhuHua State Key Laboratory of Mechanics and Control of Mechanical Structures College of Aerospace EngineeringNanjing University of Aeronautics and AstronauticsNanjingJiangsu 210016China

Boron nitride(BN) nanomaterials share the same atomic structures as their carbon counterparts, with mechanical and thermal properties second only to carbon counterparts. Especially, the iconicity of B-N bonds results in exceptionally high thermal stability and corrosion resistance, making BN nanomaterials a compelling contender for fabricating devices that can operate under harsh environments. However, all pristine BN nanomaterials are electric insulators and lack semiconductive *** to efficiently regulate the electronic properties of BN nanomaterials has impeded the way of delivering their potential into applications. Here, we report an overview of key progress in functionalizing BN nanostructures by means of multi-physical-field coupling at nanoscale. In particular, we present how the chemical doping, electric fields, elastic strains and interfaces can modify the band structures and hence lead to narrowed bandgap and even magnetism in various BN nanostructures. We also discuss the effect of these modulation methods on charge carrier motility as well as potential challenges of their experimental implementation. Without applied doping, strain and electric field, employing inherent BN polarity to form electrically polarized interfaces is proposed to functionalize BN nanostructures towards controlled electronic properties combined with high carrier motility. We finally discuss recent progress of experimental synthesis of quality h-BN samples in large area.

关键词： boron nitride electronic property functionalization elastic strain interface

Structural,electronic,and magnetic properties of CrN under high pressure

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Chinese Physics B 2011年第7期20卷 356-361页

作者：蔺何曾雉 Key Laboratory of Materials Physics Institute of Solid State PhysicsChinese Academy of Sciences Institute of Applied Chemistry Xinjiang University Graduate University of the Chinese Academy of Sciences

The structural, electronic and magnetic properties of CrN under high pressure are investigated by first-principles calculations. The antiferromagnetic orthorhombic structure is identified to be the preferred ground state structure. It possesses a bulk modulus of 252.8 GPa and the nonzero magnetic moment of 2.33 μB per Cr ion, which agree well with the experimental results. CrN undergoes structural and magnetic transitions from an antiferromagnetic rocksalt structure to a non-magnetic Pnma phase at 132 GPa. Under compression, the magnetic moment of the Cr ion reduces rapidly near the equilibrium and phase transition point, and the distribution of the density of states is broadened, but the form of overlap between the orbitals of Cr d and N p remains unchanged. The broadening of the band induces spin flipping, which consequently results in the smaller magnetic moment of the Cr ion.

关键词： CrN pressure electronic property magnetic property

Density Functional Theory Study on electronic and Magnetic Properties of Mn-doped （MgO）n （n=2-10） Clusters

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Chinese Journal of Chemical Physics 2013年第1期26卷 35-42,I0003页

作者：王鹏杨明霞张胜利黄世萍田辉平中国石油化工科学研究院北京100083 北京化工大学有机无机复合材料国家重点实验室北京100029

We study the geometries, stabilities, electronic and magnetic properties of （MgO）n （n=2-10） clusters doped with a single Mn atom using the density functional theory with the gener- alized gradient approximation. The optimized geometries show that the impurity Mn atom prefers to replace the Mg atom which has low coordination number in all the lowest-energy MnMgn-1On （n=2-10） structures. The stability analysis clearly represents that the average binding energies of the doped clusters are larger than those of the corresponding pure （MgO）n clusters. Maximum peaks of the second order energy differences are observed for MnMg~_1On clusters at n=6, 9, implying that these clusters exhibit higher stability than their neighboring clusters. In addition, all the Mn-doped Mg clusters exhibit high total magnetic moments with the exception of MnMgO2 which has 3.00μB. Their magnetic behavior is attributed to the impurity Mn atom, the charge transfer modes, and the size of MnMgn- 1On clusters.

关键词： Density functional theory MnMgn-1On cluster electronic property Magneticproperty