First-principles calculations

About 161 item dissertation in line with First-principles calculations query results,the following is 1 to 50(Search took 0.037 seconds)

Calculation and experimental study on the mechanical properties of alloy V-Ta,ChenJinFan/Chinese Academy of Engineering Physics,0/20
Thermodynamic Modeling of the Sn-Hf, Sn-Y, Sc-Zn,Al-Li-Mn and Al-Cu-Li Systems in Al Alloys,TangCai/Central South University,0/11
Structural and Optical Properties of the SiCN Films,PengYinQiao/Central South University,0/62
Structure Design and Properties Prediction of Several Low-dimension Hydrogen Storage Materials,GuoYanHua/Nanjing University,0/3
First Principles Study on Hydrogen Storage Behavior of Ca and TiO₂Decorated Graphene,GaoYan/Tianjin University,0/4
Study on the Defects of Ta₃N₅Photocatalyst Based on the First-Principles Calculations,WangJiaJia/Nanjing University,0/83
Crystal Structure Prediction and High-pressure Behavior of Light Complex Hydrides:a First-principle Study,ZhongYan/Central South University,0/38
The Electronic and Magnetic Properties of Graphene-like Nano Materials,ZhengFuBao/Jinan University,0/26
Surface Half-metallicity in Several Binary/Ternary Compounds,ManSuEr（Jabbar M. Khalaf Al-zyadi）/Huazhong University of Science and Technology,0/7
Modulation on Surface States of Topological Insulators: First-principles Calculations,LiuWenLiang/Xiangtan University,0/258
A First-principles Calculation Study on the d⁰Ferromagnetism of ZnO and In₂O₃Semiconductors Modulated by Various Defects and Strains,WangHaiZuo/Hunan University,0/12
The Origin of Ferromagnetism of Doping ZnO: First-principles Study,WangQianJin/Xiangtan University,0/25
First Principles Study on the Electronic Structure and Stablity of Zno with Different Doping Configurations,ZuoChunYing/Dalian University of Technology,0/326
Theoretical Investigation of Electronic and Optical Properties of the Group-Ⅲ Nitride Gan and AlN,YangJiFei/Henan Normal,0/51
Study on Electronic Structure and Related Properties of Wide Bandgap Semiconductors,GuoMeng/Shandong University,0/1034
Investigation on the Properties of Mo₅Si₃/MoSi₂Gradient Nano/Nanocomposite Coating,MaoXiangZhen/Nanjing University of Aeronautics and Astronautics,0/41
Study on Elastic Properties and Electronic Structures of Mg₂Y（Ca） and tI26-type Mg₁₂Re Alloys,ZengMengXue/Guangxi University,0/34
NiAl Intermetallic Compound B,P Alloying Calculated with First-principles Calculations,LiuYouCheng/Hunan University,0/92
Experimental and Computational Investigation on the Thermodynamic and Elastic Properties of Key Binary and Ternary Systems in Al Alloys,WangJiong/Central South University,0/272
Interactions between Interstitial and Substitutional Atoms in Snoek Type High Damping Titanium Alloys: First-principles Calculations,ChenDing/Tianjin University,0/44
Study on the Mechanical Performance and Hydrogen Storage Mechanism of Ca-Mg-Li Ternary Alloy,MoZhouSheng/Guangxi University,0/42
Thermodynamic investigation of the order/disorder transition and phase equlibria in the C-Ni-Si and Ni-Si-Ti systems,YuanXiaoMing/Central South University,0/98
Theoretical Study on the Effect of Hydrogen Vacancy and Ti，Nb, Mg Substituted on the Structure and Property of the LiNH₂,ChengLiPing/Hebei Normal,0/11
First-Principles Studies of Hydrogen-Storage Materials,GuoJun/Central South University,0/885
Theoretical Study of Hydrogen Adsorption on Mg Surface with Co-doping of Transition Metals,ChenMing/South China University of Technology,0/32
First-principles Study on ZnO and ZnSb,HanErJing/Chongqing University,0/197
Theoretical and Experimental Research on Novel Structures and Properties of Carbon Group Elements and Transition Metal Carbides,ZhaoZhiSheng/Yanshan University,1/209
First-Principles Investigation on Electronic Properties of Graphene,LeiShuLai/University of Science and Technology of China,0/155
The Calculations Research of Hydrogen Desorption and Surface Adsorption Properties of High Capacity Hydrogen Storage Material LiBH₄and Its Related Phase,LiChuang/Hunan University,0/131
Synthesis, Structure and Properties of Novel Transition Metal Polyborates,YangDingFeng/Chongqing University,0/99
First-principles Study on the Ideal Strengths of Typical Hcp Metals and L1₂Type Al₃X （X=Mg,Sc,Zr） Phases,FuLin/Xiangtan University,0/5
Thermodynamic Properties of XTiO₃and XZrO₃（X=Ca、Sr and Ba） by the Ortical Calculations,DiJuan/Guangxi University,0/26
First-priciples Study and Phenomenological Model Analysis of the Spectral Parameters of Rare Earth Ions,WenJun/University of Science and Technology of China,0/60
VO₂Metal-insulator Phase Transition Studied by First-principles Calculations,HanBin/East China Normal University,0/77
Strain Effect on the Semiconductor Doping and the Oxide Interface Properties,WangZhenTang/East China Normal University,0/73
First-principle Study for Ti-based Heusler Compounds,WeiXiaoPing/Lanzhou University,0/68
Molecular Dynamics and First-principles Study on Diamond-like Carbon Thin Films,ZhangLinZhou/Yanshan University,0/113
First-principles Study on Multiferroic RMn₂O₅,CaoKun/University of Science and Technology of China,0/261
Theoretical Investigation of Structure Design and Spin Control on Graphene and Graphene-like Quantum Dots,XiYan/Shandong University,0/275
Lattice Stability and Thermal Properties of Metals from First Principles,NieYaoZhuang/Central South University,3/409
Ab Initio Studies of the Pressure-indcued Phase Transitions in Binary Semicondcutors,LiYan/Jilin University,0/341
Microstructures and Formation Mechanisms of Au on Si(111)-7×7 Surfaces,ZhouYingHui/Xiamen University,0/157
The Research on Phase Stability and Related Properties of Magnesium-based Hydrogen Storage Alloys and Mg-Al(Ce) Based Alloys,ZhouDianWu/Hunan University,4/516
Interatomic interaction potential function of a number of theoretical and applied research,LiuShaoJun/Beijing Normal University,0/338
The First-principle Calculations for MgB₂, Ternary Silicides and KMgF₃,HuangGuiQin/Nanjing University,0/395
First-principles Study of Mechanical Properties for Transition Metals and Their Carbides and Nitrides,LiChengBin/Wuhan University,1/935
Functional materials (D) KDP crystal , BTO films and nanocrystalline Preparation and characteristics of,LiuWeiLiang/Shandong University,1/473
Experimental Synthesis of Novel B-C-N Materials and First-Principles Study of Their Related Materials,HeJuLong/Yanshan University,11/765
Phase Transition and Elastic Properties of Several Materials under High Pressure Calculated by First Principle Method,YuanPengFei/University of Science and Technology of China,1/781
Physical Properties of （Mg, Fe） SiO₃ and Al₂O₃ at High Temperatures and High Pressures,HeLin/Southwest Jiaotong University,0/250