THEORETICAL STUDIES OF THE LOCAL STRUCTURES AND SPIN HAMILTONIAN PARAMETERS FOR THE RHOMBIC Ni2+ CENTERS IN AgX (X = Cl, Br)

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	THEORETICAL STUDIES OF THE LOCAL STRUCTURES AND SPIN HAMILTONIAN PARAMETERS FOR THE RHOMBIC Ni2+ CENTERS IN AgX (X = Cl, Br)
	Zhang, Zhi-Hong 1; Wu, Shao-Yi 1,2; Fu, Chuan-Ji 1; Wei, Li-Hua 1; Wang, Xue-Feng 1
通讯作者	Wu, Shao-Yi(shaoyi_wu@163.com)
	2009-05-10
发表期刊	MODERN PHYSICS LETTERS B
ISSN	0217-9849
卷号	23 期号:11 页码:1415-1424
摘要	The local structures and the spin Hamiltonian parameters (zero-field splittings D and E and the anisotropic g factors g(x), g(y) and g(z)) for the rhombic Ni2+ centers in AgX (X = Cl, Br) are theoretically studied from the perturbation formulas of these parameters for a 3d(8) ion under rhombically distorted octahedra. In these formulas, the ligand p- and s-orbital and spin-orbit coupling contributions are included on the basis of the cluster approach. The rhombic centers are attributed to the impurity Ni2+ associated with one nearest-neighbor silver vacancy V-Ag along the [110] direction as charge compensation. Based on the calculations, Ni2+ is found to suffer an off-center displacement 0.092 angstrom (or 0.335 angstrom) for AgCl (or AgBr) towards the V-Ag along the [110] axis, while the ligands closest to the V-Ag undergo a small shift 0.065 angstrom (or 0.006 angstrom) away from (or towards) the V-Ag. The theoretical spin Hamiltonian parameters based on the above defect structures show good agreement with the experimental data.
关键词	Defect structures electron paramagnetic resonance Ni2+ AgX (X = Cl, Br)
资助者	UESTC
收录类别	SCI
语种	英语
资助项目	UESTC
WOS研究方向	Physics
WOS类目	Physics, Applied ; Physics, Condensed Matter ; Physics, Mathematical
WOS记录号	WOS:000266353500005
出版者	WORLD SCIENTIFIC PUBL CO PTE LTD
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/97084
专题	中国科学院金属研究所
通讯作者	Wu, Shao-Yi
作者单位	1.Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Zhi-Hong,Wu, Shao-Yi,Fu, Chuan-Ji,et al. THEORETICAL STUDIES OF THE LOCAL STRUCTURES AND SPIN HAMILTONIAN PARAMETERS FOR THE RHOMBIC Ni2+ CENTERS IN AgX (X = Cl, Br)[J]. MODERN PHYSICS LETTERS B,2009,23(11):1415-1424.
APA	Zhang, Zhi-Hong,Wu, Shao-Yi,Fu, Chuan-Ji,Wei, Li-Hua,&Wang, Xue-Feng.(2009).THEORETICAL STUDIES OF THE LOCAL STRUCTURES AND SPIN HAMILTONIAN PARAMETERS FOR THE RHOMBIC Ni2+ CENTERS IN AgX (X = Cl, Br).MODERN PHYSICS LETTERS B,23(11),1415-1424.
MLA	Zhang, Zhi-Hong,et al."THEORETICAL STUDIES OF THE LOCAL STRUCTURES AND SPIN HAMILTONIAN PARAMETERS FOR THE RHOMBIC Ni2+ CENTERS IN AgX (X = Cl, Br)".MODERN PHYSICS LETTERS B 23.11(2009):1415-1424.