云南高校图书馆联盟文献共享服务平台- FIRST-PRINCIPLES

FIRST-PRINCIPLES_CALCULATIONS: 作品数：522被引量：529H指数：8; 导出分析报告; 相关作者：于荣刘子江胡建波孙小伟姜伟更多>>; 相关机构：清华大学中航工业北京航空材料研究院厦门大学沈阳工业大学更多>>; 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高等学校学科创新引智计划更多>>

Emergence of metal-semiconductor phase transition in MX_(2)(M=Ni,Pd,Pt;X=S,Se,Te)moirésuperlattices: 《Chinese Physics B》2025年第3期12-18,共7页Jie Li Rui-Zi Zhang Jinbo Pan Ping Chen Shixuan Du; Project supported by the National Natural Science Foundation of China(Grant Nos.52472153,11704081,62488201);the National Key Research and Development Program of China(Grant No.2022YFA1204100);National Science and Technology Innovation Talent Cultivation Program(Grant No.2023BZRC016);Guangxi Natural Science Foundation(Grant No.2020GXNSFAA297182);the special fund for“Guangxi Bagui Scholars”。; Two-dimensional(2D)moirésuperlattices with a small twist in orientation exhibit a broad range of physical properties due to the complicated intralayer and interlayer interactions modulated by the twist angle.Here,we ...; 关键词：moirésuperlattices first-principles calculations metal-semiconductor phase transition

AlO_(2):A novel two-dimensional material with a high negative Poisson's ratio for the adsorption of volatile organic compounds: 《Chinese Chemical Letters》2025年第2期529-535,共7页Xinghong Cai Qiang Yang Yao Tong Lanyin Liu Wutang Zhang Sam Zhang Min Wang; financially supported by National Natural Science Foundation of China(No.22275149);Fundamental Research Funds for the Central Universities(No.SWU118105);the Next-Generation Advanced Energy Materials Program of BatteroTech Co.,Ltd.; We propose and investigate a novel stable two-dimensional(2D)AlO_(2)with anomalous stoichiometric ratios based on first-principles calculation.2D AlO_(2)has metallic properties.It possesses the rare in-plane and out-o...; 关键词：AlO_(2) Negative Poisson's ratio VOCs Two-dimensional material First-principles calculations

Phonon-mediated superconductivity in orthorhombic XS(X=Nb,Ta or W): 《Chinese Physics B》2025年第2期419-423,共5页Guo-Hua Liu Kai-Yue Jiang Yi Wan Shu-Xiang Qiao Jin-Han Tan Na Jiao Ping Zhang Hong-Yan Lu; Project supported by the National Natural Science Foundation of China(Grant Nos.12074213 and 11574108);the Major Basic Program of Natural Science Foundation of Shandong Province(Grant No.ZR2021ZD01);the Natural Science Foundation of Shandong Province(Grant No.ZR2023MA082);the Project of Introduction and Cultivation for Young Innovative Talentsin Colleges and Universities of Shandong Province。; The unique three-dimensional orthorhombic NbS(o-NbS)compound synthesized in 1969 has recently been experimentally confirmed to be a superconductor[Phys.Rev.B 108174517(2023)].However,there is currently no theoretical ...; 关键词：first-principles calculations phonon-mediated superconductivity orthorhombic transition metal chalcogenides

Mechanism analysis of effect of MgO on reduction swelling behaviour of iron pellets in CO/H_(2)atmosphere based on first-principles calculations: 《Journal of Iron and Steel Research International》2025年第1期73-84,共12页Hong-ming Long Jing-shu An Xing-wang Li Ting Wu Sheng-ping He Jie Lei; support from the National Natural Science Foundation of China(52174290).; To explain the influence mechanism of MgO on the consolidation and reduction characteristics of roasted iron pellets,the properties and structure of pellets were investigated from multi-dimensions.It indicated that th...; 关键词：MGO CO atmosphere H_(2)atmosphere Reduction degree Reduction swelling index First-principles calculation

Stable structures and properties of Ru_(2)Al_(5): 《Chinese Physics B》2025年第1期414-420,共7页Jing Luo Meiguang Zhang Xiaofei Jia Qun Wei; Project supported by the National Natural Science Foundation of China(Grant Nos.11965005 and 11964026);the Natural Science Basic Research Plan in Shaanxi Province,China(Grant Nos.2023-JC-YB-021 and 2022JM-035);the Fundamental Research Funds for the Central Universities;the 111 Project(Grant No.B17035)。; Novel ordered intermetallic compounds have stimulated much interest.Ru–Al alloys are a prominent class of hightemperature structural materials,but the experimentally reported crystal structure of the intermetallic Ru...; 关键词：crystal structure prediction mechanical properties first-principles calculations

Electronic structure,elasticity,magnetism of Mn_(2)XIn(X=Fe,Co)full Heusler compounds under biaxial strain:First-principles calculations: 《Chinese Physics B》2025年第1期438-449,共12页Shiran Gao Chengyang Zhao Xinzhuo Zhang Wen Qiao Shiming Yan Ru Bai Tiejun Zhou; Project supported by the Fundamental Research Funds for the Provincial Universities of Zhejiang Province,China(Grant No.GK229909299001-05);Zhejiang Provincial Public Welfare Projects of China(Grant No.LGG22F030017)。; The electronic structure,elasticity,and magnetic properties of the Mn_(2)XIn(X=Fe,Co)full-Heusler compounds are comprehensively investigated via first-principles calculations.The calculated elastic constants indicate ...; 关键词：magnetic anisotropy biaxial strain electronic band structure mechanical properties

Strong ferroelectricity in one-dimensional materials self-assembled by superatomic metal halide clusters: 《Frontiers of physics》2024年第6期53-60,共8页Yu Guo Yang Zhao Qiao Ling Si Zhou Jijun Zhao; supported by the National Natural Science Foundation of China(Nos.12004065,91961204,12222403,and 11974068);the Doctoral Start-up Foundation of Liaoning Province(No.2022-BS-081);the Fundamental Research Funds for the Central Univeristies(No.DUT24LAB114).; Cluster-assembled materials have long been pursued as they can create some unprecedented and desirable properties.Herein,we assemble a class of one-dimensional(1D)ReNX_(4)(X=F,Cl,Br and I)and MFs(M=V,Nb and Ta)nanowir...; 关键词：FERROELECTRICITY superatom cluster-assembled materials electronic properties first-principles calculations

Higher-order topological corner states and origin in monolayer LaBrO: 《Chinese Physics B》2024年第12期149-153,共5页Qing Wang Ning Hao; financially supported by the National Key R&D Program of China(Grant No.2022YFA1403200);the National Natural Science Foundation of China(Grant Nos.92265104,12022413,and 11674331);the Basic Research Program of the Chinese Academy of Sciences Based on Major Scientific Infrastructures(Grant No.JZHKYPT-2021-08);the CASHIPS Director’s Fund(Grant No.BJPY2023A09);the“Strategic Priority Research Program(B)”of the Chinese Academy of Sciences(Grant No.XDB33030100);Anhui Provincial Major S&T Project(Grant No.s202305a12020005);the Major Basic Program of Natural Science Foundation of Shandong Province(Grant No.ZR2021ZD01);the High Magnetic Field Laboratory of Anhui Province(Grant No.AHHM-FX-2020-02)。; Intrinsic higher-order topological insulators driven solely by orbital coupling are rare in electronic materials.Here,we propose that monolayer LaBrO is an intrinsic two-dimensional second-order topological insulator....; 关键词：second order topological insulator first-principles calculations higher order topological model zero-dimensional corner state

Theoretical catalytic performance of single-atom catalysts M_(1)/PW_(12)O_(40)for alkyne hydrogenation materials: 《Nano Research Energy》2024年第4期13-22,共10页Shamraiz Hussain Talib Xuelian Jiang Shixiang Feng Mengdie Zhao Qi Yu; National Natural Science Foundation of China(No.92061109);NSFC Center for Single-Atom Catalysis(grant No.22388102);Natural Science Basic Research Program of Shaanxi(Program No.2021JCW-20 and 2022KJXX-18)。; Single-atom catalysts(SACs)have provoked significant curiosity in heterogeneous catalysis due to the benefits of maximum metal atoms usage,robust metal-support interaction,single-metal-atom active sites,and high catal...; 关键词：single-atom catalyst phosphotungstic acid alkyne hydrogenation transition metal atoms first-principles calculations

Accelerating spin Hall conductivity predictions via machine learning: 《Materials Genome Engineering Advances》2024年第4期34-43,共10页Jinbin Zhao Junwen Lai Jiantao Wang Yi-Chi Zhang Junlin Li Xing-Qiu Chen Peitao Liu; supported by the National Natural Science Foundation of China(Grant Nos.52422112,52188101,and 52201030);the National Key R&D Program of China 2021YFB3501503;the Strategic Priority Research Program of the Chinese Academy of Sciences(XDA041040402);the Liaoning Province Science and Technology Planning Project(2023021207-JH26/103 and RC230958);the numerical calculations in this study were carried out on the ORISE Supercomputer(Grant No.DFZX202319).; Accurately predicting the spin Hall conductivity(SHC)is crucial for designing novel spintronic devices that leverage the spin Hall effect.First-principles calculations of SHCs are computationally intensive and unsuita...; 关键词：CGCNN first-principles calculations machine learning spin Hall conductivity

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_CALCULATIONS

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_CALCULATIONS

检索结果分析

下载全文

用户登录

高级检索检索式检索