ELECTRONIC_STRUCTURE

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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 
First-Principles Calculations on Electronic Structure, Adhesion Strength, and Interfacial Stability of Mg(0001)/AlB_(2)(0001) Nucleation Interface
《Acta Metallurgica Sinica(English Letters)》2024年第10期1752-1766,共15页Bo Li Yonghua Duan Mengnie Li Lishi Ma Shanju Zheng Mingjun Peng 
supported by the Innovation Team Cultivation Project of Yunnan Province under Grant No.202005AE160016;the Key Research&Development Program of Yunnan Province under Grant No.202103AA080017.
In this work,Mg(0001)/AlB_(2)(0001)interfaces with various terminations and stacking orders were constructed,and the atomic and electronic structures and adhesion work(Wad)of the interface were investigated using the ...
关键词：Mg AlB2 FIRST-PRINCIPLES INTERFACE Adhesion strength Surface energy 
A First-principles Study on the Adhesion Strength,Interfacial Stability,and Electronic Properties of Mg/Mg_(2)Y Interface
《Acta Metallurgica Sinica(English Letters)》2024年第3期537-550,共14页Yunxuan Zhou Wenjun Tian Quan Dong Hailian Wang Jun Tan Xianhua Chen Kaihong Zheng Fusheng Pan 
supported by the National Natural Science Foundation of China (No.52225101);the Central Universities of China (2021CDJQY-040);the Guangdong Major Project of Basic and Applied Basic Research (2020B0301030006);the Independent Research Project of State Key Laboratory of Mechanical Transmissions (SKLMT-ZZKT-2022Z01,SKLMT-ZZKT-2022M12);the Chongqing Special Project of Science and Technology Innovation of China (cstc2021yszx-jcyj0007).
The interfacial microstructures and configurations directly affect the comprehensive properties of the composites,but their interfacial adhesion mechanism is complicated to expound by experimental methods.In this work...
关键词：Mg/Mg_(2)Y interface Interface stability Work of adhesion Electronic structure First-principles calculations 
First-principles study on the electronic structure of Pb_(10−x)Cu_(x)(PO_(4))_(6)O(x=0,1)被引量：2
《Journal of Materials Science & Technology》2024年第4期66-70,共5页Junwen Lai Jiangxu Li Peitao Liu Yan Sun Xing-Qiu Chen 
Recently,Lee et al.claimed the experimental discovery of room-temperature ambient-pressure super-conductivity in a Cu-doped lead-apatite(LK-99)(arXiv:2307.12008,arXiv:2307.12037).Remarkably,the claimed superconductivi...
关键词：First-principles calculations Density functional theory Electronic structur e Superconductivity Flat bands Strongly correlated electrons 
Mechanical properties,thermophysical properties and electronic structure of Yb^(3+)or Ce^(4+)-doped La_(2)Zr_(2)O_(7)-based TBCs被引量：4
《Journal of Rare Earths》2023年第4期588-598,共11页Pengsen Zhao Haizhong Zheng Guifa Li Yongxiang Geng Yixin Xiao Hongbo Guo Ping Peng 
Project supported by the National Natural Science Foundation of China(52071172,51361026);the Key Research&Developement Plan of Jiangxi Province(20203BBE53046,20181ACH80009);the China Postdoctoral Science Foundation(2017M620576);the Aeronautical Science Foundation of China(2017ZE56015)。
First-principles calculations based on density functional theory were perfo rmed to investigate the cohesive energies,elastic modulus,Debye temperatures,thermal conductivities and density of states of La_(2-x)Yb_(x)Zr...
关键词：First-principles calculations La_(2)Zr_(2)O_(7) Thermal conductivity Debye temperature Rare earths 
Screening for new thermoelectric material: A semiconducting TaS_(3) with nanoporous structure被引量：1
《Journal of Materiomics》2022年第5期1031-1037,共7页Yangfan Cui Xiaojun Wang Shuai Duan Xin Chen Xiaobing Liu 
This work was supported by the National Natural Science Foundation of China(11804184,11974208,52172212);Shandong Provincial Science Foundation(ZR2019MA054,ZR2019KJJ020,ZR2020YQ05,ZR2021YQ03);The calculations were performed in the High Performance Computing Center(HPCC)of Qufu Normal University。
Transition-metal sulfides,such as 1T-and 2H-TaS_(2),are attracting considerable interest in modern condensed matter physics for their diverse behaviors of the Mott state,peculiar charge-density-wave phase and supercon...
关键词：Transition-metal sulfides Thermoelectric performance First-principles calculations Electronic structure Thermal conductivity 
First-principles calculations of structural,elastic and electronic properties of(TaNb)0.67(HfZrTi)0.33 high-entropy alloy under high pressure被引量：6
《International Journal of Minerals,Metallurgy and Materials》2020年第10期1405-1414,共10页Zhi-sheng Nong Hao-yu Wang Jing-chuan Zhu 
the National Natural Science Foundation of China(No.51701128);the Scientific Research Project of Education Department of Liaoning Province,China(No.JYT19037).
To clarify the effect of pressure on a(TaNb)0.67(HfZrTi)0.33 alloy composed of a solid solution with a single body-centered-cubic crystal structure,we used first-principles calculations to theoretically investigate th...
关键词：first-principles calculations elastic property electronic structure density of states high-entropy alloys high pressure 
Effects of Re, Ta, and W in [110] (001) dislocation core of γ/γ' interface to Ni-based superalloys: First-principles study
《Chinese Physics B》2020年第9期390-396,共7页Chuanxi Zhu Tao Yu 
Project supported by the National Key Research and Development Program of China(Grant No.2017YFB0701503).
The strengthening effects of alloying elements Re,Ta,and W in the[110](001)dislocation core of theγ/γ'interface are studied by first-principles calculations.From the level of energy the substitution formation energi...
关键词：Ni-based superalloys dislocation structure electronic structure first-principles calculations 
Insights into the photocatalytic mechanism of the C4N/MoS2 heterostructure: A first-principle study被引量：1
《Chinese Chemical Letters》2020年第9期2319-2324,共6页Rui Zhang Wei Jian Zhao-Di Yang Fu-Quan Bai 
supported by Technological Innovation Talents of Harbin Science and Technology Bureau(No.2017RAQXJ101);the Fundamental Research Foundation for Universities of Heilongjiang Province(No.LGYC2018JC008);supported by the Beijing National Laboratory for Molecular Sciences(No.BNLMS201911);the Young Scholar Training Program of Jilin University。
Constructing heterostructures by combining COFs and TMD is a new strategy to design efficient photocatalysts for CO2 reduction reaction(CO2RR) due to their good stability,tunable band gaps and efficient charge separat...
关键词：First-principles calculations C4N/MoS2 heterostructure Electronic structure Built-in electric field Charge separation PHOTOCATALYST 
Electronic Structure and Optical-absorption Properties of C-, N-, and S-doped BiOCl: the First-principles Calculations
《Chinese Journal of Structural Chemistry》2019年第4期509-523,共15页YAO Wen-Zhi YAO Jian-Bin ZHANG Xia MA Ya-Hao 
This project was supported by the China Postdoctoral Science Foundation,Henan Postdoctoral Science Foundation,NCWU 2017 Annual Teaching Teacher Training Object Project;Key Research Projects of Higher Education in Henan Province(18B150010);the Key Scientific Research Project of Henan Higher Education(No.17A520011);the Science and Technology Research Project of Henan Province(182102110029)
Impurity formation energy, electronic structure, and photocatalytic properties of C-, N-, or S-doped BiOCl are investigated by density-functional theory plus U calculations(DFT + U). Results show that the doping effec...
关键词：BiOCl C N S DOPING the FIRST-PRINCIPLES electronic structures VISIBLE light absorption 
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