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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>>

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

High performance photodetector based on few-layer MoTe_(2)/CdS_(0.42)Se_(0.58) flake heterojunction: 《Frontiers of physics》2024年第4期91-101,共11页Ran Ma Qiuhong Tan Peizhi Yang Yingkai Liu Qianjin Wang; This work was supported by the National Natural Science Foundation of China(Nos.11864046 and 11764046);the Basic Research Program of Yunnan Province(Nos.202001AT070064 and 202101AT070124);the Spring City Plan(Highlevel Talent Promotion and Training Project of Kunming)(No.2022SCP005);Yunnan Expert Workstation(No.202205AF150008).; Two-dimensional(2D)transition metal dichalcogenides have been extensively studied due to their fascinating physical properties for constructing high-performance photodetectors.However,their relatively low responsiviti...; 关键词：PHOTODETECTOR MoTe_(2) HETEROJUNCTION visible light imaging first-principles calculations

Room-temperature ferromagnetism and half-metallicity in monolayer orthorhombic CrS_(2): 《Frontiers of physics》2024年第4期137-146,共10页雷博程李奥林周文哲王云鹏熊威陈羽欧阳方平; This work was financially supported by the Key Project of the Natural Science Program of Xinjiang Uygur Autonomous Region(Grant No.2013D01D03);the National Natural Science Foundation of China(Grant Nos.52073308 and 12004439);the Central South University Research Fund for Sheng Hua Scholars(Grant No.502033019);Hunan Provincial Innovation Foundation for Postgraduate(Grant No.CX20190107);the State Key Laboratory of Powder Metallurgy at Central South University,the Fundamental Research Funds for the Central Universities of Central South University,the Tianchi-Talent Project for Young Doctors of Xinjiang Uygur Autonomous Region(No.51052300570);the National Science Foundation of Hunan Province(No.2021JJ30864);the Key Project of the Natural Science Program of Xinjiang Uygur Autonomous Region(Grant No.2023D01D03);the Outstanding Doctoral Student Innovation Project of Xinjiang University(No.XJU2023BS028).; Two-dimensional materials with high-temperature ferromagnetism and half-metallicity have the latest applications in spintronic devices.Based on first-principles calculations,we have investigated a novel two-dimensiona...; 关键词：orthorhombic CrS_(2) Curie temperature magnetic anisotropy energy biaxial strain first-principles calculations

Strong anisotropy of thermal transport in the monolayer of a new puckered phase of PdSe: 《Frontiers of physics》2024年第3期143-151,共9页Zheng Shu Huifang Xu Hejin Yan Yongqing Cai; the National Natural Science Foundation of China(Grant No.22022309);the Natural Science Foundation of Guangdong Province,China(No.2021A1515010024);the University of Macao(Nos.SRG2019-00179-IAPME and MYRG2020-00075-IAPME);the Science and Technology Development Fund from Macao SAR(No.FDCT-0163/2019/A3).; We examine the electronic and transport properties of a new phase PdSe monolayer with a puckered structure calculated by first-principles and Boltzmann transport equation.The spin−orbit coupling is found to play a neg...; 关键词：2D materials first-principles calculations PHONON

Intrinsically asymmetric atomic character regulates piezoelectricity in two-dimensional materials: 《Frontiers of physics》2024年第3期153-162,共10页Yun-Qin Li Qi-Wen He Dai-Song Tang Xiao Shang Xiao-Chun Wang; the National Natural Science Foundation of China(Grant No.11474123).; Decreasing of layer thickness causes the decrease of polarization until it disappears due to the existence of depolarization field.Therefore,the search for strong piezoelectric materials is highly desirable for multif...; 关键词：PIEZOELECTRICITY intrinsically asymmetric atomic character ratio of electronegativity difference electric dipole moment first-principles calculations

Janus monolayer TaNF:A new ferrovalley material with large valley splitting and tunable magnetic properties被引量：2: 《Frontiers of physics》2023年第5期173-181,共9页郑贵博蘧水仙周文哲欧阳方平; supported by the National Natural Science Foundation of China(Grant Nos.52073308 and 11804395);the Distinguished Young Scholar Foundation of Hunan Province(Grant No.2015JJ1020);the Central South University Research Fund for Innovation-driven program(Grant No.2015CXS1035);the Central South University Research Fund for Sheng-hua Scholars(Grant No.502033019);China Postdoctoral Science Foundation(Grant No.2022TQ0379);the State Key Laboratory of Powder Metallurgy at Central South University,and the Fundamental Research Funds for the Central Universities of Central South University.; Materials with large intrinsic valley splitting and high Curie temperature are a huge advantage for studying valleytronics and practical applications.In this work,using first-principles calculations,a new Janus TaNF m...; 关键词：JANUS valley splitting Curie temperature magnetic anisotropy energy first-principles calculations

Two-dimensional rectangular bismuth bilayer:A novel dual topological insulator被引量：1: 《Frontiers of physics》2023年第4期239-247,共9页Shengshi Li Weixiao Ji Jianping Zhang Yaping Wang Changwen Zhang Shishen Yan; supported by the National Natural Science Foundation of China(Grant No.12004137);the Taishan Scholar Project of Shandong Province(No.ts20190939);the Natural Science Foundation of Shandong Province(Grant No.ZR2020QA052).; Dual topological insulator(DTI),which simultaneously hosts topological insulator(TI)and topological crystalline insulator(TCI)phases,has attracted extensive attention since it has a better robustness of topological na...; 关键词：dual topological insulator Bi bilayer glide mirror symmetry first-principles calculations

Valley-polarized quantum anomalous Hall effect in van der Waals heterostructures based on monolayer jacutingaite family materials被引量：1: 《Frontiers of physics》2023年第2期213-224,共12页Xudong Zhu Yuqian Chen Zheng Liu Yulei Han Zhenhua Qiao; We are grateful to Prof.Yang Gao for helpful advice and discussions.This work was financially supported by the National Natural Science Foundation of China(Grant Nos.11974327 and 12004369);the Fundamental Research Funds for the Central Universities(Nos.WK3510000010 and WK2030020032);Anhui Initiative in Quantum Information Technologies(Grant No.AHY170000).; We numerically study the general valley polarization and anomalous Hall effect in van der Waals(vdW)heterostructures based on monolayer jacutingaite family materials Pt2AX3(A=Hg,Cd,Zn;X=S,Se,Te).We perform a systemati...; 关键词：quantum anomalous Hall effect valley polarization topological valleytronics transition metal dichalcogenides jacutingaite family materials first-principles calculations van der Waals heterostructure

Energy band alignment of 2D/3D MoS_(2)/4H-SiC heterostructure modulated by multiple interfacial interactions: 《Frontiers of physics》2023年第1期153-164,共12页Huili Zhu Zifan Hong Changjie Zhou Qihui Wu Tongchang Zheng Lan Yang Shuqiong Lan Weifeng Yang; Fujian Minjiang Scholar Program,Fujian Hundred-Talent Program,the National Natural Science Foundation of China(Grant Nos.11804115,22172062 and 62171396);the Foundation from Department of Science and Technology of Fujian Province(Grant Nos.2019L3008,2020J01704,2021J01863,2021J05171,and 2022J01822);the Foundation from Department of Education of Fujian Province(Grant No.JT180261);the Scientific Research Foundation from Jimei University(Grant Nos.ZC2018007,ZQ2019008,ZP2020066,and ZP2020065).; The interfacial properties of MoS_(2)/4H-SiC heterostructures were studied by combining first-principles calculations and X-ray photoelectron spectroscopy.Experimental(theoretical)valence band offsets(VBOs)increase fr...; 关键词：MoS_(2) SiC X-ray photoelectron spectroscopy band alignment first-principles calculations

Interfacial properties of 2D WS_(2)on SiO_(2)substrate from X-ray photoelectron spectroscopy and firstprinciples calculations: 《Frontiers of physics》2022年第5期93-103,共11页Changjie Zhou Huili Zhu Weifeng Yang Qiubao Lin Tongchang Zheng Lan Yang Shuqiong Lan; This work was supported by the National Natural Science Foundation of China(Grant No.11804115);the Foundation from Department of Science and Technology of Fujian Province(Grant Nos.2019L3008,2020J01704,2021J01863,and 2021J05171);the Foundation from Department of Education of Fujian Province(Grant No.JT180261);the Scientific Research Foundation from Jimei University(Grant Nos.ZC2018007,ZQ2019008,ZP2020066,and ZP2020065).; Two-dimensional(2D)WS_(2)films were deposited on SiO_(2)wafers,and the related interfacial properties were investigated by high-resolution X-ray photoelectron spectroscopy(XPS)and first-principles calculations.Using t...; 关键词：band offsets WS_(2) SiO_(2) X-ray photoelectron spectroscopy first-principles calculations

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