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科研机构
金属研究所 [17]
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期刊论文 [17]
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2012 [1]
2011 [3]
2009 [2]
2008 [2]
2007 [2]
2006 [3]
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First principles study the ferromagnetic properties and electronic structure of boron doped ZnSe
期刊论文
Solid State Communications, 2012, 卷号: 152, 期号: 16, 页码: 1551-1555
S. W. Fan
;
L. J. Ding
;
Z. L. Wang
;
K. L. Yao
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2013/02/05
Diluted magnetic semiconductor
Ferromagnetic properties
Electronic
structure
thin-films
room-temperature
magnetism
tio2
anatase
zno
origin
gan
Ab initio calculation of the geometric, electronic and magnetic properties of neutral and anionic Au(n)Pd (n=1-9) clusters
期刊论文
Molecular Physics, 2011, 卷号: 109, 期号: 11, 页码: 1485-1494
M. Ai-Jie
;
K. Xiao-Yu
;
C. Gang
;
Z. Ya-Ru
;
L. Yan-Fang
;
L. Peng
;
Z. Chi
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2012/04/13
neutral and anionic Au(n)Pd clusters
geometrical configuration
density
function method
generalized gradient approximation
photoelectron-spectroscopy
palladium clusters
gold nanoclusters
metal-clusters
exchange
nanoparticles
molecules
chemistry
au-n(-)
Charge, orbital and spin ordering in multiferroic BiMn(2)O(5): density functional theory calculations
期刊论文
Physical Chemistry Chemical Physics, 2011, 卷号: 13, 期号: 20, 页码: 9418-9424
N. Li
;
K. L. Yao
;
G. Y. Gao
;
Z. Y. Sun
;
L. Li
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  |  
浏览/下载:24/0
  |  
提交时间:2012/04/13
transition
Charge, orbital and spin ordering in multiferroic BiMn2O5: density functional theory calculations
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 卷号: 13, 期号: 20, 页码: 9418-9424
作者:
Li, Neng
;
Yao, Kailun
;
Gao, Guoying
;
Sun, Zhaoyu
;
Li, Liang
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  |  
浏览/下载:18/0
  |  
提交时间:2021/02/02
First-principles electronic-structure calculation on the spin distribution and the half-metallic properties of the mixed valence iron compound Ba2F2Fe1.5S3
期刊论文
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2009, 卷号: 321, 期号: 9, 页码: 1192-1198
作者:
Liu, J.
;
Yao, K. L.
;
Luo, B.
;
Mua, Z. E.
;
Zhu, L.
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2021/02/02
DFT
Antiferromagnetic
Electronic structure
Superexchange interaction
Mixed valence iron compound
First-principles electronic-structure calculation on the spin distribution and the half-metallic properties of the mixed valence iron compound Ba(2)F(2)Fe(1.5)S(3)
期刊论文
Journal of Magnetism and Magnetic Materials, 2009, 卷号: 321, 期号: 9, 页码: 1192-1198
J. Liu
;
K. L. Yao
;
B. Luo
;
Z. E. Mua
;
L. Zhu
;
G. Y. Gao
;
Y. L. Li
;
Z. L. Liu
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2012/04/13
DFT
Antiferromagnetic
Electronic structure
Superexchange interaction
Mixed valence iron compound
fe-57 mossbauer spectrum
transition point
magnetite
ilvaite
systems
Ab initio studies on the stability, magnetic property and electronic structure of the molecule-based magnet: [Mn-2(dpp)(2)(H2O)(2)Cl-4]center dot 2H(2)O, dpp=2,3-bis(2-paridyl) pyrazine
期刊论文
SOLID STATE COMMUNICATIONS, 2008, 卷号: 145, 期号: 7-8, 页码: 364-367
作者:
Fan, S. W.
;
Yao, K. L.
;
Liu, Z. L.
;
Wang, Z. W.
收藏
  |  
浏览/下载:0/0
  |  
提交时间:2021/02/02
organic magnetic semiconductors
ab initio method
electronic structure
ferromagnetic properties
Ab initio studies on the stability, magnetic property and electronic structure of the molecule-based magnet: Mn-2(dpp)(2)(H2O)(2)Cl-4 center dot 2H(2)O, dpp=2,3-bis(2-paridyl) pyrazine
期刊论文
Solid State Communications, 2008, 卷号: 145, 期号: 7-8, 页码: 364-367
S. W. Fan
;
K. L. Yao
;
Z. L. Liu
;
Z. W. Wang
收藏
  |  
浏览/下载:24/0
  |  
提交时间:2012/04/13
organic magnetic semiconductors
ab initio method
electronic structure
ferromagnetic properties
copper(ii) binuclear compounds
transition-metal-complexes
density-functional theory
iron-sulfur clusters
organic ferromagnets
theoretical-model
systems
Ab initio study of the spin distribution and conductive properties of a Malonato-bridged gadolinium (III) complex
期刊论文
Physical Review B, 2007, 卷号: 76, 期号: 13
L. Zhu
;
K. L. Yao
;
Z. L. Liu
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2012/04/13
magnetic-properties
molecular materials
crystal-structures
acid
ferromagnetism
transition
design
ions
Studies of the defect structure for Mn2+ in KTaO3 crystal from the calculation of EPR zero-field splitting
期刊论文
Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, 2007, 卷号: 67, 期号: 3-4, 页码: 694-696
W. C. Zheng
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  |  
浏览/下载:7/0
  |  
提交时间:2012/04/13
detect structure
electron paramagnetic resonance (EPR)
crystal-field
theory
Mn2+
KTaO3
spin-hamiltonian parameters
local-structure
resonance
centers
ni3+
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