A ULFC method for d(4)(D(2d)) ions and a study of the spin singlets contributions to zero-field splitting of Cr(2+) ions in zinc sulfide crystals

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	A ULFC method for d(4)(D(2d)) ions and a study of the spin singlets contributions to zero-field splitting of Cr(2+) ions in zinc sulfide crystals
	L. Cheng; K. Xiao-Yu; Z. Kang-Wei
	2007
发表期刊	Journal of Physical Chemistry A
ISSN	1089-5639
卷号	111 期号:43 页码:11110-11115
摘要	A simple theoretical method is shown to yield a detailed explanation of numerous EPR parameters for a d(4) configuration ion in tetragonal ligand field. Using the unified ligand-field-coupling (ULFC) scheme, the formulas relating the microscopic spin Hamiltonian parameters with the crystal structure parameters are derived. On the basis of the theoretical formulas, the 2 10 x 210 complete energy matrices including all the spin states are constructed within a strong field representation. By diagonalizing the complete energy matrices, the local lattice structure and Jahn-Teller energy of Cr(2+) ionsin ZnS : Cr(2+) system have been investigated. It is found that the theoretical results are in good agreement with the experimental values. Moreover, the contributions of the spin singlets to the zero-field splitting (ZFS) parameters of Cr(2+) ions in ZnS crystals are investigated for the first time. The results indicate that the spin singlets contributions to ZFS parameter b(2)(0) is negligible, but the contributions to ZFS parameters b(4)(0) and b(4)(4) cannot be neglected.
部门归属	sichuan univ, inst atom & mol sci, chengdu 610065, peoples r china. sichuan univ, dept phys, chengdu 610065, peoples r china. acad sinica, int ctr mat phys, shenyang 110016, peoples r china. china ctr adv sci & technol, world lab, beijing 100080, peoples r china.;xiao-yu, k (reprint author), sichuan univ, inst atom & mol sci, chengdu 610065, peoples r china;pale@163.com
关键词	Luminescence Quantum Efficiency Hyperfine Coupling-constants Mixed System Rb2mnxcr1-xcl4 Nanocrystalline Znsmn2++ Triplet Contribution Electronic-structure Ligand-field Epr Zns Nanoparticles
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33478
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. Cheng,K. Xiao-Yu,Z. Kang-Wei. A ULFC method for d(4)(D(2d)) ions and a study of the spin singlets contributions to zero-field splitting of Cr(2+) ions in zinc sulfide crystals[J]. Journal of Physical Chemistry A,2007,111(43):11110-11115.
APA	L. Cheng,K. Xiao-Yu,&Z. Kang-Wei.(2007).A ULFC method for d(4)(D(2d)) ions and a study of the spin singlets contributions to zero-field splitting of Cr(2+) ions in zinc sulfide crystals.Journal of Physical Chemistry A,111(43),11110-11115.
MLA	L. Cheng,et al."A ULFC method for d(4)(D(2d)) ions and a study of the spin singlets contributions to zero-field splitting of Cr(2+) ions in zinc sulfide crystals".Journal of Physical Chemistry A 111.43(2007):11110-11115.