THEORETICAL STUDIES OF THE LOCAL STRUCTURES AND SPIN HAMILTONIAN PARAMETERS FOR THE RHOMBIC Ni(2+) CENTERS IN AgX (X = Cl, Br)

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	THEORETICAL STUDIES OF THE LOCAL STRUCTURES AND SPIN HAMILTONIAN PARAMETERS FOR THE RHOMBIC Ni(2+) CENTERS IN AgX (X = Cl, Br)
	Z. H. Zhang; S. Y. Wu; C. J. Fu; L. H. Wei; X. F. Wang
	2009
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 Ni(2+) 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 Ni(2+) associated with one nearest-neighbor silver vacancy V(Ag) along the [110] direction as charge compensation. Based on the calculations, Ni(2+) 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.
部门归属	[zhang, zhi-hong; wu, shao-yi; fu, chuan-ji; wei, li-hua; wang, xue-feng] univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. [wu, shao-yi] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;wu, sy (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china;shaoyi_wu@163.com
关键词	Defect Structures Agx (x = Cl Electron Paramagnetic Resonance Ni(2+) Br) Atomic Screening Constants Laser-light Generation Ab-initio Calculations Color Image-formation Single-crystals Superposition Model Silver-chloride Scf Functions Agbr Ions
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32594
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Z. H. Zhang,S. Y. Wu,C. J. Fu,et al. THEORETICAL STUDIES OF THE LOCAL STRUCTURES AND SPIN HAMILTONIAN PARAMETERS FOR THE RHOMBIC Ni(2+) CENTERS IN AgX (X = Cl, Br)[J]. Modern Physics Letters B,2009,23(11):1415-1424.
APA	Z. H. Zhang,S. Y. Wu,C. J. Fu,L. H. Wei,&X. F. Wang.(2009).THEORETICAL STUDIES OF THE LOCAL STRUCTURES AND SPIN HAMILTONIAN PARAMETERS FOR THE RHOMBIC Ni(2+) CENTERS IN AgX (X = Cl, Br).Modern Physics Letters B,23(11),1415-1424.
MLA	Z. H. Zhang,et al."THEORETICAL STUDIES OF THE LOCAL STRUCTURES AND SPIN HAMILTONIAN PARAMETERS FOR THE RHOMBIC Ni(2+) CENTERS IN AgX (X = Cl, Br)".Modern Physics Letters B 23.11(2009):1415-1424.