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山东大学 [13]
北京大学 [11]
西安交通大学 [10]
兰州大学 [6]
华南理工大学 [6]
中南大学 [5]
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期刊论文 [84]
会议论文 [2]
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2016 [87]
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First-principles study of electronic structure, optical and phonon properties of α-ZrW2O8
期刊论文
SOLID STATE COMMUNICATIONS, 2016, 卷号: 247, 页码: 58-63
作者:
Li, Jinping
;
Meng, Songhe
;
Qin, Liyuan
;
Lu, Hantao
收藏
  |  
浏览/下载:146/0
  |  
提交时间:2017/01/13
Calculations
Ceramic matrix composites
Electronic structure
Phonons
Thermal expansion
Calculation results
First-principles study
Generalized gradient approximations
Isotropic negative thermal expansion
Material designs
Phonon properties
Temperature range
Thermal expansion coefficients
Ab initio study on structural, electronic properties, and hardness of re-doped W2B5
期刊论文
SOLID STATE COMMUNICATIONS, 2016, 卷号: 245, 页码: 60-64
作者:
Feng, ShiQuan
;
Li, XiaoDong
;
Su, Lei
;
Li, HaiNing
;
Yang, Hongyan
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  |  
浏览/下载:236/0
  |  
提交时间:2016/12/29
First principle calculations
Re-doped W2B5
Hardness
Electronic properties
First-Principle Study on Compensated Half Metallic Double Perovskite Compound Ba2PrVO6
期刊论文
Journal of Superconductivity and Novel Magnetism, 2016, 卷号: 30, 期号: 2, 页码: 545-554
作者:
Gao, Qiang
;
Ma, Run-Yu
;
Li, Lei
;
Xie, Huan-Huan
;
Deng, Jian-Bo
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  |  
浏览/下载:8/0
  |  
提交时间:2017/01/13
Oxides
Magnetic materials
Electronic structure
Magnetic properties
Thermodynamic properties
Half-metallic ferromagnetism of RbSe and CsTe compounds: A density functional theory study
期刊论文
Chemical Physics Letters, 2016, 卷号: 661, 页码: 89-93
作者:
Xie, Huan-Huan
;
Ma, Run-Yu
;
Gao, Qiang
;
Li, Lei
;
Deng, Jian-Bo
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  |  
浏览/下载:4/0
  |  
提交时间:2017/01/13
Half-metallicity
Density functional theory
Magnetic properties
Electronic structure
Structural, electronic and mechanical properties of (NbxTi1-x)(2)SC and (NbxZr1-x)(2)SC (0 <= x <= 1) from first-principles investigations
期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2016, 卷号: 1090, 页码: 58-66
作者:
He, Jian
;
Huang, Qing
;
Liu, Guoquan
;
Luo, Kan
;
Lin, Fu
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  |  
浏览/下载:22/0
  |  
提交时间:2019/06/20
First Principles
Max Phase
Solid Solution
Mechanical Properties
Electronic And Bonding Properties
Structural, elastic, electronic, and thermodynamic properties of MgAgSb investigated by density functional theory
期刊论文
CHINESE PHYSICS B, 2016, 卷号: 25, 页码: 6
作者:
Wang, Jun-Fei
;
Fu, Xiao-Nan
;
Zhang, Xiao-Dong
;
Wang, Jun-Tao
;
Li, Xiao-Dong
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  |  
浏览/下载:11/0
  |  
提交时间:2018/05/31
first-principles
elastic properties
electronic structure
thermodynamic properties
First-principles study on the electronic structure, phonons and optical properties of LaB6 under high-pressure
期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2016, 卷号: 672, 页码: 419-425
Chao, Luomeng
;
Bao, Lihong
;
Wei, Wei
;
Tegus, O.
;
Zhang, Zhidong
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  |  
浏览/下载:25/0
  |  
提交时间:2016/08/22
Lanthanum hexaboride
First-principles
Electronic structure
Optical properties
First-principles investigations on electronic and thermodynamic properties of double perovskite Sr2XMoO6 (X = Ge and Si)
期刊论文
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2016, 卷号: 94, 页码: 30-36
作者:
Li, L
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  |  
浏览/下载:5/0
  |  
提交时间:2017/01/13
First-principles
Half-metallic ferromagnet
Double perovskite
Electronic
Thermodynamic properties
Bonding and electronic properties of the Cu2ZnSnS4 /WZ-ZnO interface from first-principles calculations
期刊论文
Journal of Physics D: Applied Physics, 2016, 卷号: 49, 期号: 28
作者:
Cheng, Yu-Wen
;
Tang, Fu-Ling
;
Xue, Hong-Tao
;
Liu, Hong-Xia
;
Gao, Bo
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  |  
浏览/下载:0/0
  |  
提交时间:2020/11/14
Binding energy
Calculations
Charge transfer
Copper compounds
Electronic density of states
Electronic properties
Heterojunctions
II-VI semiconductors
Lattice mismatch
Semiconductor quantum wells
Tin compounds
Zinc oxide
Band offsets
Cu2ZnSnS4
Density of state
First-principles calculation
Interface structures
Interfacial adhesions
Orbital hybridization
ZnO layers
First-Principles Study the Electronic and Thermodynamic Properties for CoBi3 Superconductor
期刊论文
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, 2016, 卷号: 29, 页码: 1203-1211
作者:
Wei, Xiao-Ping
;
Zhou, You-He
;
Zhang, Ya-Ling
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  |  
浏览/下载:10/0
  |  
提交时间:2018/05/31
First-principles calculations
Superconductor
Electronic structure
Thermodynamic properties
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