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

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

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

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

A novel MgHe compound under high pressure: 《Chinese Physics B》2024年第11期356-360,共5页Jurong Zhang Lebin Chang Suchen Ji Lanci Guo Yuhao Fu; Project supported by the Natural Science Foundation of Shandong Province(Grant No.ZR202103010004);the China Postdoctoral Science Foundation(Certificate Nos.2023T160396 and 2021M691980);the National Natural Science Foundation of China(Grant Nos.12204280 and 12147135);the Youth Innovation Team Plan of Colleges and Universities in Shandong Province(Grant No.2023KJ350).; Helium,with a full-shell electronic structure,is the most inert element in the periodic table at atmospheric pressure.The study of the reaction between helium and other non-noble-gas elements as well as relevant compo...; 关键词：high pressure first-principles calculations structure prediction

Two-dimensional Cr_(2)Cl_(3)S_(3) Janus magnetic semiconductor with large magnetic exchange interaction and high-T_(C): 《Chinese Physics B》2024年第9期481-485,共5页Lei Fu Shasha Li Xiangyan Bo Sai Ma Feng Li Yong Pu; the National Natural Science Foundation of China(Grant No.12104234);the Natural Science Foundation of Jiangsu Province,China(Grant Nos.BK20210578,20KJB140004,and JSSCBS20210513);Y Pu acknowledges the National Natural Science Foundation of China(Grant Nos.61874060,U1932159,and 61911530220);Jiangsu Specially-Appointed Professor Program,the Natural Science Foundation of Jiangsu Province,China(Grant Nos.BK20181388 and 19KJA180007);the Overseas Researcher Innovation Program of Nanjing,NUPTSF(Grant No.NY217118);F Li Acknowledges the Natural Science Fund for Colleges and Universities in Jiangsu Province,China(Grant No.21KJD140005);the National Natural Science Foundation of China(Grant No.12304085).; The two-dimensional(2D)Janus monolayers are promising in spintronic device application due to their enhanced magnetic couplings and Curie temperatures.Van der Waals CrCl_(3) monolayer has been experimentally proved to...; 关键词：first-principles calculations 2D materials magnetic properties ferromagentic semiconductor

Strain-tuned electronic and valley-related properties in Janus monolayers of SWSiX_(2)(X=N,P,As): 《Chinese Physics B》2024年第9期487-492,共6页Yunxi Qi Jun Zhao Hui Zeng; the National Natural Science Foundation of China(Grant Nos.62174088 and 62371238)。; Exploring novel two-dimensional(2D)valleytronic materials has an essential impact on the design of spintronic and valleytronic devices.Our first principles calculation results reveal that the Janus SWSiX_(2)(X=N,P,As)...; 关键词：first-principles calculations TWO-DIMENSIONAL valleytronic SPINTRONIC

Alternating spin splitting of electronic and magnon bands in two-dimensional altermagnetic materials: 《Chinese Physics B》2024年第9期194-198,共5页Qian Wang Da-Wei Wu Guang-Hua Guo Meng-Qiu Long Yun-Peng Wang; the National Natural Science Foundation of China(Grant No.12004439);Hunan Province Postgraduate Research and Innovation Project(Grant No.CX20230229);the computational resources from the High Performance Computing Center of Central South University.; Unconventional antiferromagnetism dubbed as altermagnetism was first discovered in rutile structured magnets,which is featured by spin splitting even without the spin–orbital coupling effect.This interesting phenomen...; 关键词：two-dimensional altermagnetic materials altermagnetism spin splitting first-principles calculations

Electronic transport evolution across the successive structural transitions in Ni_(50-x)Fe_xTi_(50) shape memory alloys: 《Chinese Physics B》2024年第7期529-536,共8页何萍杨金颖任秋飒王彬彬吴光恒刘恩克; supported by the State Key Development Program for Basic Research of China(Grant Nos.2019YFA0704900 and 2022YFA1403800);the Fundamental Science Center of the National Natural Science Foundation of China(Grant No.52088101);the Strategic Priority Research Program(B)of the Chinese Academy of Sciences(CAS)(Grant No.XDB33000000);the Synergetic Extreme Condition User Facility(SECUF);the Scientific Instrument Developing Project of CAS(Grant No.ZDKYYQ20210003)。; TiNi-based shape memory alloys have been extensively investigated due to their significant applications,but a comprehensive understanding of the evolution of electronic structure and electrical transport in a system w...; 关键词：martensitic transformation electronic behavior transport properties first-principles calculations

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