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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 Studies of Structural Evolutions in Cathode Materials LiMO_(2)(M=Co,Mn,Ni): 《Chinese Physics Letters》2024年第10期129-136,共8页Yufeng Sun Xin-Gao Gong Ji-Hui Yang; partially supported by the National Key R&D Program of China(Grant No.2022YFA1404603);the National Natural Science Foundation of China(Grant Nos.12188101 and 11991061);the Guangdong Major Project of the Basic and Applied Basic Research(Grant No.2021B0301030005)。; We explore the structural evolutions of stoichiometric LiMO_(2)using the first-principles calculations combined with the cluster expansion method.We automatically obtain the ground state structures of the stoichiometr...; 关键词：method RELAXATION CLUSTER

Negative Poisson's Ratios of Layered Materials by First-Principles High-Throughput Calculations: 《Chinese Physics Letters》2023年第12期73-78,共6页赵汉章蔡雨欣梁兴昊周琨邹洪帅张立军; supported by the National Key Research and Development Program of China(Grant No.2022YFA1402500);Calculations were performed in part at High-Performance Computing Center,Jilin University。; Auxetic two-dimensional(2D)materials,known from their negative Poisson's ratios(NPRs),exhibit the unique property of expanding(contracting)longitudinally while being laterally stretched(compressed),contrary to typical...; 关键词：RELAXATION attributed DIRECTIONS

Screening Promising CsV_(3)Sb_(5)-Like Kagome Materials from Systematic First-Principles Evaluation被引量：1: 《Chinese Physics Letters》2022年第4期54-60,共7页Yutao Jiang Ze Yu Yuxin Wang Tenglong Lu Sheng Meng Kun Jiang Miao Liu; the financial support from the Chinese Academy of Sciences(Grant Nos.ZDBS-LY-SLH007,XDB33020000,and CAS-WX2021PY-0102);the National Natural Science Foundation of China(Grant No.12174428)。; The Cs V_(3)Sb_(5) kagome lattice holds the promise for manifesting electron correlation,topology and superconductivity.However,by far only three Cs V_(3)Sb_(5)-like kagome materials have been experimentally spotted.W...; 关键词：tuning holds hence

Negative Thermal Expansion of GaFe(CN)_6 and Effect of Na Insertion by First-Principles Calculations被引量：2: 《Chinese Physics Letters》2019年第6期37-40,共4页Meng Li Yuan Li Chun-Yan Wang Qiang Sun; Supported by the National Natural Science Foundation of China under Grant Nos 11874328 and 11372283; We study the negative thermal expansion(NTE) properties and effect of Na insertion on the NTE of the framework material GaFe(CN)_6 by first-principles calculations based on density functional theory within the quasi-h...; 关键词：NEGATIVE thermal expansion(NTE) NA INSERTION FIRST-PRINCIPLES CALCULATIONS

First-Principles Investigation on the Fully Compensated Ferrimagnetic Behavior in Ti_2NbSb and TiZrNbSb: 《Chinese Physics Letters》2019年第6期44-48,共5页Lin Feng Xue-Ying Zhang; Supported by the National Natural Science Foundation of China under Grant No 51301119;the Natural Science Foundation for Young Scientists of Shanxi Province under Grant No 2013021010-1;the Scientific and Technological Innovation Programs of Higher Education Institutions of Shanxi Province under Grant No 201802023; The electronic structures of Ti_2NbSb with Hg_2CuTi structure and TiZrNbSb with LiMgPdSn structure are investigated using first-principles calculations.The results indicate that Ti_2NbSb is a fully compensated ferrima...; 关键词：FIRST-PRINCIPLES INVESTIGATION Fully Compensated FERRIMAGNETIC BEHAVIOR Ti2NbSb TiZrNbSb

First-Principles Investigations of Pb_(0.5)Ba_(0.5)TiO_3 Alloys Based on Structure Predictions: 《Chinese Physics Letters》2016年第4期134-138,共5页吴宏博段益峰赵昌明刘坤秦丽霞; Supported by the Fundamental Research Funds for the Central Universities under Grant No 2013QNA38; Crystal structure predictions of Pb0.5Ba0.5 Ti03 alloys under different pressures are performed based on the parti- cle swarming optimization algorithm. The predicted stable ground-state and high-pressure phases are t...; 关键词：of in is PBT BA First-Principles Investigations of Pb on

The Structural,Dielectric,Lattice Dynamical and Thermodynamic Properties of Zinc-Blende CdX(X=S,Se,Te) from First-Principles Analysis: 《Chinese Physics Letters》2015年第3期92-96,共5页冯世全李俊玉程新路; Supported by the National Natural Science Foundation of China under Grant No 11374217; The structural, dielectric, lattice dynamical and thermodynamic properties of zinc-blende CdX （X=S, Se, Te） are studied by using a plane-wave pseudopotential method within the density-functional theory. Our calculat...; 关键词：X=S Se Te The Structural Dielectric Lattice Dynamical and Thermodynamic Properties of Zinc-Blende CdX X from First-Principles Analysis

Magnetic and Ferroelectric Properties of BiCrOa from First-Principles Calculations: 《Chinese Physics Letters》2014年第10期130-133,共4页丁俊康秀宝文黎巍李海东张健敏; Supported by the Special Funds of the National Natural Science Foundation of China under Grant No 11347187, the National Natural Science Foundation of China under Grant No 11404058, the Science and Technology Research Program of Henan Province of China under Grant No 132102210141, and the Doctoral Program of Henan Institute of Engineering under Grant No D2013007.; The electro,tic, magnetic, and ferroelectric properties of BiCrO3 in C2/c and R3c structure are investigated by first principles calculations. It is found that the easy magnetization axis in C2/c structure is along th...

Comparative Studies of Rare-Earth Element Y-Doped In2O3 by First-Principles Calculations被引量：1: 《Chinese Physics Letters》2014年第8期131-134,共4页白丽娜冯立峰王睿蒋青连建设; Supported by the National Natural Science Foundation of China under Grant Nos 50871046 and 11247271, the National Basic Research Program of China under Grant No 2010CB631001, the Programs of Education Bureau of Heilongjiang Province under Grant No 12531210, and the Program for Changjiang Scholars and Innovative Research Team in University.; In2O3 doped with rare-earth element yttrium shows improved optoelectronic efficiency. Here the structural properties and electronic structures of Y-doped In2O3 are investigated by using a first-principles approximatio...

First-principles Prediction for Mechanical and Optical Properties of A13BCs: 《Chinese Physics Letters》2014年第6期147-149,共3页裘平一; Using the first-principles technique, we systematically investigate the elastic, electronic, mechanical and optical properties of Al3t3C3. The calculated structural parameters of AlaBC3 are in agreement with the exper...

FIRST-PRINCIPLES