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高能物理研究所 [4]
金属研究所 [2]
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兰州理工大学 [1]
宁波材料技术与工程研... [1]
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期刊论文 [12]
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2017 [12]
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Structural, electronic, and thermodynamic properties of curium dioxide: density functional theory calculations
期刊论文
Physical review b, 2017, 卷号: 96, 期号: 23, 页码: 13
作者:
Hou, Ling
;
Li, Wei-Dong
;
Wang, Fangwei
;
Eriksson, Olle
;
Wang, Bao-Tian
收藏
  |  
浏览/下载:34/0
  |  
提交时间:2019/04/23
Half-Metallicity in Co-Doped WSe2 Nanoribbons
期刊论文
AMER CHEMICAL SOC, 2017, 卷号: 9, 期号: 44, 页码: 38796-38801
作者:
Xu, Runzhang
;
Liu, Bilu
;
Zou, Xiaolong
;
Cheng, Hui-Ming
;
Zou, XL (reprint author), Tsinghua Univ, Tsinghua Berkeley Shenzhen Inst, Low Dimens Mat & Devices Lab, Shenzhen 518055, Guangdong, Peoples R China.
收藏
  |  
浏览/下载:22/0
  |  
提交时间:2018/01/10
Half-metal
Transition-metal Dichalcogenides
Doping Spintronics
Density Functional Theory Calculations
Metal-metal multiple bond in low-valent diuranium porphyrazines and its correlation with metal oxidation state: a relativistic dft study
期刊论文
Computational and theoretical chemistry, 2017, 卷号: 1108, 页码: 29-39
作者:
Qu, Ning
;
Su, Dong-Mei
;
Wu, Qun-Yan
;
Shi, Wei-Qun
;
Pan, Qing-Jiang
收藏
  |  
浏览/下载:21/0
  |  
提交时间:2019/04/23
Diuranium diporphyrazine
Metal-metal multiple bond
Electronic structures
Qtaim
Relativistic dft
The effect of pressure on the structural, electronic, magnetic, and thermodynamic properties of the Mn2RuGe inverse Heusler alloy
期刊论文
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2017, 卷号: 428, 页码: 287-292
作者:
Song, Ting
;
Sun, Xiao-Wei
;
Tian, Jun-Hong
;
Wei, Xiao-Ping
;
Wan, Gui-Xin
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2019/11/15
Electronic structure
Magnetism
Thermodynamic properties
Mn2RuGe
High pressure
Dimensionality-strain phase diagram of strontium iridates
期刊论文
PHYSICAL REVIEW B, 2017, 卷号: 95, 期号: 11, 页码: -
Kim, Bongjae
;
Liu, Peitao
;
Franchini, Cesare
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  |  
浏览/下载:17/0
  |  
提交时间:2017/08/17
A first-principles study on magnetic properties of the intrinsic defects in rutile TiO2
期刊论文
ACTA PHYSICA SINICA, 2017, 卷号: 66, 页码: 14
作者:
Lin Qiao-Lu
;
Li Gong-Ping
;
Xu Nan-Nan
;
Liu Huan
;
Wang Cang-Long
收藏
  |  
浏览/下载:20/0
  |  
提交时间:2018/05/31
first-principles
intrinsic defect
density of states
magnetization
Metal-metal multiple bond in low-valent diuranium porphyrazines and its correlation with metal oxidation state: A relativistic DFT study
期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2017, 卷号: 1108, 页码: 29-39
作者:
Qu, N
;
Su, DM
;
Wu QY(吴群燕)
;
Shi WQ(石伟群)
;
Wu, QY
收藏
  |  
浏览/下载:23/0
  |  
提交时间:2019/08/27
Diuranium diporphyrazine
Metal-metal multiple bond
Electronic structures
QTAIM
Relativistic DFT
Structural, electronic, and thermodynamic properties of curium dioxide: Density functional theory calculations
期刊论文
PHYSICAL REVIEW B, 2017, 卷号: 96, 期号: 23, 页码: 235137
作者:
Hou, Ling
;
Hou L(侯玲)
;
Eriksson, Olle
;
Wang, Bao-Tian
;
Wang BT(王保田)
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2019/08/27
Performance of TD-DFT for Excited States of Open-Shell Transition Metal Compounds
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2017
Suo, Bingbing
;
Shen, Kaiyuan
;
Li, Zhendong
;
Liu, Wenjian
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2017/12/03
DENSITY-FUNCTIONAL THEORY
MULTIREFERENCE PERTURBATION-THEORY
GAUSSIAN-BASIS SETS
GENERALIZED-GRADIENT-APPROXIMATION
CORRELATED MOLECULAR CALCULATIONS
CONFIGURATION-INTERACTION METHOD
POTENTIAL-ENERGY SURFACES
MODEL-SPACE COEFFICIENTS
COUPLED-CLUSTER METHOD
ANO BASIS-SETS
Tuning magnetic properties of Cr2M2C3T2 (M = Ti and V) using extensile strain
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2017, 卷号: 139, 页码: 313-319
作者:
Yang, Jianhui
;
Luo, Xuepiao
;
Zhou, Xumeng
;
Zhang, Shaozheng
;
Liu, Jia
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  |  
浏览/下载:14/0
  |  
提交时间:2017/12/25
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