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First-principle calculation on the electronic structure of the molecule-based ferromagnet Co[P(CN)(2)](2) and M[N(CN)(2)](2) (M = Co, Ni) 期刊论文
CHEMICAL PHYSICS LETTERS, 2006, 卷号: 424, 期号: 1-3, 页码: 209-213
作者:  Zhu, L;  Yao, KL;  Liu, ZL
收藏  |  浏览/下载：73/0  |  提交时间：2021/02/02
First-principles study on the electronic structure and the ferromagnetic properties of the organic-inorganic hybrid compound Cr[(H3N-(CH2)(2)-PO3)(Cl)(H2O)] 期刊论文
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2006, 卷号: 301, 期号: 1, 页码: 112-117
作者:  Yao, KL;  Li, YL;  Liu, ZL
收藏  |  浏览/下载：136/0  |  提交时间：2021/02/02
density-functional theory  electronic structure  ferromagnetic properties  
First-principles study on the electronic structure and the ferromagnetic properties of the organic-inorganic hybrid compound Cr[(H3N-(CH2)(2)-PO3)(Cl)(H2O)] 期刊论文
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2006, 卷号: 301, 期号: 1, 页码: 112-117
作者:  Yao, KL;  Li, YL;  Liu, ZL
收藏  |  浏览/下载：56/0  |  提交时间：2021/02/02
density-functional theory  electronic structure  ferromagnetic properties  
Spin distribution and hydrogen-bond effect in ferromagnetic alpha-phase crystal of 2-(2 ',5(')-dihydroxyphenyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazolyl-1-oxy-3-oxide 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2006, 卷号: 124, 期号: 14, 页码: 5
作者:  Zhang, YS;  Yao, KL;  Liu, ZL;  Yu, LH;  Wang, XL
收藏  |  浏览/下载：80/0  |  提交时间：2021/02/02
The electronic structure and the ferromagnetic properties of Fe[CH3PO3]center dot H2O 期刊论文
PHYSICA B-CONDENSED MATTER, 2005, 卷号: 369, 期号: 1-4, 页码: 123-128
作者:  Yao, KL;  Li, YL;  Liu, ZL;  Qu, SH
收藏  |  浏览/下载：80/0  |  提交时间：2021/02/02
first principles  electronic structure  ferromagnetic properties  
The electronic structure and the ferromagnetic properties of Fe[CH3PO3]center dot H2O 期刊论文
PHYSICA B-CONDENSED MATTER, 2005, 卷号: 369, 期号: 1-4, 页码: 123-128
作者:  Yao, KL;  Li, YL;  Liu, ZL;  Qu, SH
收藏  |  浏览/下载：106/0  |  提交时间：2021/02/02
first principles  electronic structure  ferromagnetic properties  
The ferromagnetic copper (II)-azido compound [Cu(L)(2)(N-3)(2)](n) [L=4-(dimethylamino)pyridine] studied by first-principle calculation 期刊论文
PHYSICA B-CONDENSED MATTER, 2005, 卷号: 358, 期号: 1-4, 页码: 216-223
作者:  Zhang, YS;  Yao, KL;  Liu, ZL
收藏  |  浏览/下载：93/0  |  提交时间：2021/02/02
[Cu(L)(2)(N-3)(2)](n)  azido group  spin delocalization  
Strong ferromagnetic coupling of {[Cu(Hpht)(N-3)]center dot H2O}(n) with simultaneous end-on azido and carboxylato bridges: A first principle study 期刊论文
COMMUNICATIONS IN THEORETICAL PHYSICS, 2005, 卷号: 43, 期号: 2, 页码: 349-352
作者:  Yao, KL;  Zu, FX;  Liu, ZL;  Zou, WD
收藏  |  浏览/下载：81/0  |  提交时间：2021/02/02
ferromagnetic coupling  spin polarization  superexchange interaction  
ab initio study of electronic structure and magnetic properties of a novel two-dimensional copper (II)-radical complex [Cu(NTTmPY)(2)(N-3)(2)](n) 期刊论文
COMMUNICATIONS IN THEORETICAL PHYSICS, 2004, 卷号: 41, 期号: 1, 页码: 119-122
作者:  Yao, KL;  Wang, LQ;  Liu, ZL;  Zou, WD;  Luo, SJ;  Zu, FX;  Zhu, L
收藏  |  浏览/下载：111/0  |  提交时间：2021/02/02
organic magnet  electronic structure  
Ab-initio study of electronic structure and magnetic properties of Pipz-H-2[MnF4(HF2)] 期刊论文
CHINESE PHYSICS LETTERS, 2003, 卷号: 20, 期号: 10, 页码: 1710-1713
作者:  Yao, KL;  Wang, LQ;  Liu, ZL;  Zou, WD;  Luo, SJ;  Zu, FX;  Zhu, L
收藏  |  浏览/下载：82/0  |  提交时间：2021/02/02