云南高校图书馆联盟文献共享服务平台- FIRST-PRINCIPLES

FIRST-PRINCIPLES: 作品数：568被引量：675H指数：10; 导出分析报告; 相关领域：理学更多>>; 相关作者：赵宇宏韩培德张莉李平邓胜华更多>>; 相关机构：中国科学技术大学中北大学太原理工大学苏州大学更多>>; 相关期刊：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国家教育部博士点基金更多>>

First-principles investigation of two-dimensional iron molybdenum nitride: A double transition-metal cousin of MoSi_(2)N_(4)(MoN) monolayer with distinctive electronic and topological properties: 《Frontiers of physics》2024年第6期77-93,共17页Yi Ding Yanli Wang; support from the National Natural Science Foundation of China(No.11774312).; As the homologous compounds of MoSi_(2)N_(4),the MoSi_(2)N_(4)(MoN)n monolay-ers have been synthesized in a recent experiment.These systems consist of homogeneous metal nitride multilayers sandwiched between two SiN s...; 关键词：quantum anomalous Hall state MA_(2)Z_(4)(M'Z)family firstprinciples double transition-metal nitride

Alloy-induced reduction and anisotropy change of lattice thermal conductivity in Ruddlesden–Popper phase halide perovskites: 《Frontiers of physics》2023年第6期183-191,共9页Huimin Mu Kun Zhou Fuyu Tian Yansong Zhou Guoqi Zhao Yuhao Fu Lijun Zhang; supported by the National Key Research and Development Program of China (Grant No.2022YFA1402501);the National Natural Science Foundation of China (Grant Nos.12004131,62125402,22090044,and 92061113);Jilin Province Science and Technology Development Program (Grant No.20210508044RQ).; The effective modulation of the thermal conductivity of halide perovskites is of great importance in optimizing their optoelectronic device performance.Based on first-principles lattice dynamics calculations,we found ...; 关键词：first-principles lattice dynamics calculations Boltzmann transport all-inorganic RP-phase halide perovskite alloys thermal conductivity

P2_(1)2_(1)2_(1)-C16: An ultrawide bandgap and ultrahard carbon allotrope with the bandgap larger than diamond: 《Frontiers of physics》2022年第6期71-78,共8页Mingqing Liao Jumahan Maimaitimusha Xueting Zhang Jingchuan Zhu Fengjiang Wang; supported by the National Natural Science Foundation of China(No.51875269);the Startup Foundation of Jiangsu University of Science and Technology(No.202100000135).; Ultrawide bandgap semiconductor,e.g.,diamond,is considered as the next generation of semiconductor.Here,a new orthorhombic carbon allotrope(P2_(1)2_(1)2_(1)-C16)with ultrawide bandgap and ultra-large hardness is ident...; 关键词：carbon allotrope ultrawide bandgap semiconductor ultrahard FIRST-PRINCIPLES

Tuning the electronic properties of hydrogen passivated C3N nanoribbons through van der Waals stacking: 《Frontiers of physics》2020年第6期13-24,共12页Jia Liu Xian Liao Jiayu Liang Mingchao Wang Qinghong Yuan; This work was supported by the National Natural Science Foundation of China(Grant No.21673075).; The two-dimensional(2D)C3 N has emerged as a material with promising applications in high performance device owing to its intrinsic bandgap and tunable electronic properties.Although there are several reports about th...; 关键词：first-principles DFT calculations hydrogenated C3N nanoribbons HETEROSTRUCTURE bandgap modulation

β-PtO2: Phononic,thermodynamic,and elastic properties derived from first-principles calculations: 《Frontiers of physics》2019年第5期89-97,共9页Quan Chen Wei Li Yong Yang; This work was supported by the National Natural Science Foundation of China (Grant No. 11474285). We gratefully acknowledge the high-performance supercomputing service from AM - HPC and the staff of the Hefei Branch of Supercomputing Center of Chinese Academy of Sciences for supporting the supercomputing facilities.; β-PtO2 is a useful transition metal dioxide,but its fundamental thermodynamic and elastic properties remain unexplored.Using first-principles calculations,we systematically studied the structure,phonon,thermodynamic ...; 关键词：PHONONS THERMODYNAMIC and ELASTIC properties β-PtO2 FIRST-PRINCIPLES CALCULATIONS

Thermoelec tricity in B80-based single-molecule junc ti ons: First-principles investigation: 《Frontiers of physics》2019年第2期83-88,共6页Ying-Xiang Zhen Ming Yang Rui-Ning Wang; the National Natural Science Foundation of China under Grant Nos. 61704044, 11547170, 51772297, and 11464052;the Natural Science Foundation of Hebei Province under Grant No. A2017201219;the Educational Commission of Hebei Province under Grant No. ZD2018030.; Thermoelectricity is a therrnorelated property that is of great importance in single-molecule junctions. The electrical conductance (σ), electron-derived thermal conductance(kel) and Seebeck coefficient (S) of Bgo-ba...; 关键词：THERMOELECTRICITY SINGLE-MOLECULE JUNCTION NON-EQUILIBRIUM Green FUNCTION

A theoretical study of step edge geometry on sapphire(0001) and its effect on ZnO nucleation: 《Frontiers of physics》2019年第2期105-112,共8页Ping Yang Li-Xin Zhang; the National Natural Science Foundation of China under Grant Nos. 11274179 and 11574157;the National 973 Projects of China under Grant No. 2012CB921900.; Step-edge-induced nucleation plays a key role in controlling the growth of novel nanostructures and low-dimensional mat erials. However, it is difficult to experimentally determine the step edge structures of complex ...; 关键词：stepped SAPPHIRE surface FIRST-PRINCIPLES EXCESS charge step-edge-induced NUCLEATION

Computational study on the half-metallicity in transition metal-oxide-incorporated 2D g-C3N4 nanosheets被引量：1: 《Frontiers of physics》2018年第3期45-52,共8页qian Gao Hui-Li Wang Li-Fu Zhang Shuang-Lin Hu Zhen-Peng Hu; In this study, based on the first-principles calculations, we systematically investigated the electronic and magnetic properties of the transition metal-oxide-incorporated 2D g-C3N4 nanosheet （labeled C3N4- TM-O, TM ...; 关键词：HALF-METALLICITY FIRST-PRINCIPLES g-C3N4 CURIE-TEMPERATURE

First-principles investigation GeP3 nanoribbon-based of quantum transport in tunneling junctions: 《Frontiers of physics》2018年第3期111-119,共9页QiangWang Jian-Wei Li Bin Wang Yi-Hang Nie; This work was financially supported by grants from the National Natural Science Foundation of China （Grant No. 11774238） and Shanxi 1331KSC.; Two-dimensional （2D） GeP3 has recently been theoretically proposed as a new low-dimensional ma- terial [Nano Lett. 17（3）, 1833 （2017）]. In this manuscript, we propose a first-principles calculation to investigat...; 关键词：quantum transport GeP3 tunneling junctions NEGF-DFT

Strong interlayer coupling in phosphorene/graphene van der Waals heterostructure： A first-principles investigation被引量：2: 《Frontiers of physics》2018年第2期167-174,共8页Xue-Rong Hu Ji-Ming Zheng Zhao-Yu Ren; Thanks to Professor Zhipei Sun （Aalto University, Finland） for valuable discussions. This work was supported by the International Cooperative Program （Grant No. 2014DFR10780）, the National Natural Science Foundation of China （Grant No. 61275105）, tile Natural Science Foundation of Shaanxi Province （Grant No. 2014JM2-1008）, and the State Key Laboratory of Transient Optics and Photonic Technology 2015 An- nual Open Fund （Grant No. SKLST200915）.; Based on first-principles calculations within the framework of density functional theory, we study the electronic properties of phosphorene/graphene heterostructures. Band gaps with different sizes are observed in the...; 关键词：strong coupling vdW heterostructure DFT calculations tight-binding Hamiltonian model

高级检索 检索式检索

时间限定

期刊范围

学科限定全选

高级检索 检索式检索

时间限定

期刊范围

学科限定全选

FIRST-PRINCIPLES

检索结果分析

下载全文

高级检索检索式检索

时间限定

期刊范围

学科限定全选

高级检索 检索式检索

时间限定

期刊范围

学科限定全选

FIRST-PRINCIPLES

检索结果分析

下载全文

用户登录

高级检索检索式检索