云南高校图书馆联盟文献共享服务平台- TIGHT-BINDING

TIGHT-BINDING: 作品数：38被引量：17H指数：2; 导出分析报告; 相关领域：理学更多>>; 相关作者：曾群李伟刘润李磊更多>>; 相关机构：北京师范大学中国人民解放军镇江船艇学院四川大学更多>>; 相关期刊：《Science China Chemistry》《ChemPhysMater》《Chemical Research in Chinese Universities》《Communications in Theoretical Physics》更多>>; 相关基金：国家自然科学基金国家重点基础研究发展计划中国博士后科学基金瑞士科学基金更多>>

Programmable repulsive potential for tight-binding from Chen-Möbius inversion theorem: 《Science China(Physics,Mechanics & Astronomy)》2024年第1期71-83,共13页Jian-Gao Li Jin-Kun Tang Hong-Quan Song Gotthard Seifert Dong-Bo Zhang; supported by the National Natural Science Foundation of China(Grant Nos.12274035,and 11874088);supported by the Fundamental Research Funds for the Central Universities。; An accurate total energy calculation is essential in materials computation.To date,many tight-binding(TB)approaches based on parameterized hopping can produce electronic structures comparable to those obtained using f...; 关键词：tight binding first-principles calculation total energy repulsive potential phonon dispersion

Two-dimensional Dirac materials:Tight-binding lattice models and material candidates被引量：1: 《ChemPhysMater》2023年第1期30-42,共13页Runyu Fan Lei Sun Xiaofei Shao Yangyang Li Mingwen Zhao; the National Natural Science Founda-tion of China(No.12074215)and Taishan Scholar Program of Shandong Province.; The discovery of graphene has led to the devotion of intensive efforts,theoretical and experimental,to produce two-dimensional(2D)materials that can be used for developing functional materials and devices.This work pr...; 关键词：Dirac cones Two-dimensional materials Tight-binding model Lattice models

Molecular heterostructure by fusing graphene nanoribbons of different lengths through a pentagon ring junction: 《Nano Research》2022年第9期8465-8469,共5页Qiang Sun Hao Jiang Yuyi Yan Roman Fasel Pascal Ruffieux; the National Natural Science Foundation of China(No.22072086);The Swiss National Science Foundation(Nos.200020_182015 and 200021_172527)supported this work。; Graphene nanoribbons(GNRs)have attracted great research interest because of their widely tunable and unique electronic properties.The required atomic precision of GNRs can be realized via on-surface synthesis method.I...; 关键词：graphene nanoribbons(GNRs) scanning tunneling spectroscopy(STS) non-contact atomic force microscopy(nc-AFM) tight-binding(TB)calculations junction structure

Machine learning sparse tight-binding parameters for defects被引量：1: 《npj Computational Materials》2022年第1期1081-1091,共11页Christoph Schattauer Milica Todorović Kunal Ghosh Patrick Rinke Florian Libisch; We acknowledge support from the FWF DACH project I3827-N36,COST action CA18234;the Academy of Finland through projects 316601 and 334532 and the doctoral colleges Solids4Fun W1243-N16 funded by the FWF and TU-D funded by TU Wien;Christoph Schattauer acknowledges support as a recipient of a DOC fellowship of the Austrian Academy of Sciences。; We employ machine learning to derive tight-binding parametrizations for the electronic structure of defects.We test several machine learning methods that map the atomic and electronic structure of a defect onto a spar...; 关键词：structure ELECTRONIC SPACING

Lattice relaxation,mirror symmetry and magnetic field effects on ultraflat bands in twisted trilayer graphene: 《Science China(Physics,Mechanics & Astronomy)》2021年第6期114-120,共7页Zewen Wu Zhen Zhan Shengjun Yuan; supported by the National Natural Science Foundation of China(Grant Nos.11774269,and 12047543);the National Key R&D Program of China(Grant No.2018FYA0305800);the Natural Science Foundation of Hubei Province;China(Grant No.2020CFA041)。; Twisted graphene multilayers exhibit strongly correlated insulating states and superconductivity due to the presence of ultraflat bands near the charge neutral point.In this paper,the response of ultraflat bands to la...; 关键词：flat bands twisted trilayer graphene lattice relaxation mirror symmetry magnetic field TIGHT-BINDING

Machine learning method for tight-binding Hamiltonian parameterization from ab-initio band structure被引量：2: 《npj Computational Materials》2021年第1期79-88,共10页Zifeng Wang Shizhuo Ye Hao Wang Jin He Qijun Huang Sheng Chang; We acknowledge support from the National Natural Science Foundation of China(61874079,62074116,81971702,and 61774113);the Wuhan Research Program of Application Foundation(2018010401011289);and the Luojia Young Scholars Program.; The tight-binding(TB)method is an ideal candidate for determining electronic and transport properties for a large-scale system.It describes the system as real-space Hamiltonian matrices expressed on a manageable numbe...; 关键词：HAMILTONIAN SYSTEM assume

A simple tight-binding approach to topological superconductivity in monolayer MoS2: 《Chinese Physics B》2020年第2期425-431,共7页H Simchi; Monolayer molybdenum disulfide(MoS2)has a honeycomb crystal structure.Here,with considering the triangular sublattice of molybdenum atoms,a simple tight-binding Hamiltonian is introduced(derived)for studying the phase...; 关键词：MOS2 TOPOLOGICAL SUPERCONDUCTIVITY CHERN number band inversion

Thermal bridging of graphene nanosheets via covalent molecular junctions: A non-equilibrium Green's functions-density functional tightbinding study被引量：2: 《Nano Research》2019年第4期791-799,共9页Diego Martinez Gutierrez Alessa ndro Di Pierro Alessa ndro Pecchia Leon ardo Medra no San donas Rafael Gutierrez Mar Bernal Bohayra Mortazavi Gianaurelio Cuniberti Guido Saracco Alberto Fina; Despite the uniquely high thermal conductivity of graphene is well known,the exploitation of graphene into thermally conductive nanomaterials and devices is limited by the inefficiency of thermal contacts between the ...; 关键词：THERMAL CONDUCTANCE molecular junctions Green's functions density functional TIGHT-BINDING (DFTB) graphene heat transport PHONON transmission function

Molecular Simulations in Materials Science被引量：2: 《物理化学学报》2018年第10期1095-1096,共2页SUN Huai; Molecular simulation finds application in a wide range of research fields based on life and materials sciences.It helps comprehend and predict the chemical and physical properties of substances;thus,it is useful in di...; 关键词：DENSITY FUNCTIONAL tight-binding(DFTB) DENSITY FUNCTIONAL theory(DFT)

Dirac states from p_(x,y)orbitals in the buckled honeycomb structures:A tight-binding model and first-principles combined study: 《Chinese Physics B》2018年第8期460-465,共6页Shi-Ru Song Ji-Hui Yang Shi-Xuan Du Hong-Jun Gao Boris I Yakobson; Project supported by the National Key Research and Development Projects of China(Grant No.2016YFA0202300);the National Natural Science Foundation of China(Grant No.61390501);the Science Fund from the Chinese Academy of Sciences(Grant No.XDPB0601);the US Army Research Office; Dirac states composed of Px,y orbitals have been reported in many two-dimensional （2D） systems with honeycomb lattices recently. Their potential importance has aroused strong interest in a comprehensive understandin...; 关键词：TIGHT-BINDING density functional theory px y-orbitals buckled honeycomb structures

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