Investigations of the EPR parameters for the tetrahedral FeX4 (-) clusters in AgX (X = Cl, Br)

IMR OpenIR

	Investigations of the EPR parameters for the tetrahedral FeX4 (-) clusters in AgX (X = Cl, Br)
	B. T. Song; S. Y. Wu; M. Q. Kuang; Z. H. Zhang
	2012
发表期刊	Condensed Matter Physics
ISSN	1607-324X
卷号	15 期号:1
摘要	The EPR parameters g factors and the superhyperfine parameters for the tetrahedral [FeX4](-) clusters in AgX (X = Cl, Br) are theoretically investigated from the perturbation formulas of these parameters for a 3d(5) ion under tetrahedra by considering both the crystal-field and charge transfer contributions. The related model parameters are quantitatively determined from the cluster approach in a uniform way. The g-shift Delta g (= g-g(s), where g(s) approximate to 2.0023 is the spin only value) from the charge transfer contribution is opposite (positive) in sign and much larger in magnitude as compared with that from the crystal-field one. The importance of the charge transfer contribution increases rapidly with increasing the covalency and the spin-orbit coupling coefficient of the ligand and thus exhibits the order of AgCl < AgBr. The unpaired spin densities of the halogen ns, np sigma and np pi orbitals are quantitatively determined from the related molecular orbital coefficients based on the cluster approach.
部门归属	[song, b. -t.; wu, s. -y.; kuang, m. -q.; zhang, z. -h.] univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. [wu, s. -y.] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;song, bt (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china.;btsong1@gmail.com
关键词	Crystal-fields And Spin Hamiltonians Electron Paramagnetic Resonance (Epr) Atomic Screening Constants Transition Metal Ions Magnetic-properties Resonance-spectra Optical Spectra Cubic-crystals Scf Functions Complexes Field Impurities
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60229
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	B. T. Song,S. Y. Wu,M. Q. Kuang,et al. Investigations of the EPR parameters for the tetrahedral FeX4 (-) clusters in AgX (X = Cl, Br)[J]. Condensed Matter Physics,2012,15(1).
APA	B. T. Song,S. Y. Wu,M. Q. Kuang,&Z. H. Zhang.(2012).Investigations of the EPR parameters for the tetrahedral FeX4 (-) clusters in AgX (X = Cl, Br).Condensed Matter Physics,15(1).
MLA	B. T. Song,et al."Investigations of the EPR parameters for the tetrahedral FeX4 (-) clusters in AgX (X = Cl, Br)".Condensed Matter Physics 15.1(2012).