Theoretical calculations of the spin-Hamiltonian parameters from a two-mechanism model for Cr5+ions in MVO3 (M = Li, Na, K, Rb) crystals

IMR OpenIR

	Theoretical calculations of the spin-Hamiltonian parameters from a two-mechanism model for Cr5+ions in MVO3 (M = Li, Na, K, Rb) crystals
	W. C. Zheng; W. Q. Yang; Y. Mei
	2009
发表期刊	Molecular Physics
ISSN	0026-8976
卷号	107 期号:21 页码:2245-2249
摘要	The spin-Hamiltonian parameters (g factors g//, g perpendicular to and hyperfine structure constants A//, A perpendicular to) of the approximately-tetragonal Cr5+ centers in MVO3 (M = Li, Na, K, Rb) crystals are calculated from the complete high-order perturbation formulas for d1 ions in tetragonal symmetry with the ground state [image omitted]. These formulas are based on a two-mechanism model, in which not only the contribution to spin-Hamiltonian parameters from the crystal-field (CF) mechanism concerning CF excitations, but also that from the charge-transfer (CT) mechanism concerning CT excitations (which is neglected in the widely-used CF theory) are included. The calculated results are in reasonable agreement with the experimental values and the signs of hyperfine structure constants are suggested. The calculations show that for a high valence state dn ion (e.g. Cr5+) in crystals, the exact calculation of spin-Hamiltonian parameters should take the contributions due to both CF and CT mechanisms into account.
部门归属	[zheng, wen-chen; yang, wei-qing; mei, yang] sichuan univ, dept mat sci, chengdu 610064, peoples r china. [zheng, wen-chen] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [yang, wei-qing] chengdu univ informat & technol, dept opt & elect, chengdu 610225, peoples r china.;zheng, wc (reprint author), sichuan univ, dept mat sci, chengdu 610064, peoples r china, peoples r china;zhengwc1@163.com
关键词	Electron Paramagnetic Resonance Charge-transfer Mechanism Crystal-field Theory Cr5++ Mvo3 (m = Li Na k Rb) Atomic Screening Constants Electron-paramagnetic-res Single-crystals Scf Functions Epr Vo2++ Ion Transition Spectra Livo3
URL	查看原文
WOS记录号	WOS:000271812400004
引用统计	被引频次：18[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/321006/32615
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	W. C. Zheng,W. Q. Yang,Y. Mei. Theoretical calculations of the spin-Hamiltonian parameters from a two-mechanism model for Cr5+ions in MVO3 (M = Li, Na, K, Rb) crystals[J]. Molecular Physics,2009,107(21):2245-2249.
APA	W. C. Zheng,W. Q. Yang,&Y. Mei.(2009).Theoretical calculations of the spin-Hamiltonian parameters from a two-mechanism model for Cr5+ions in MVO3 (M = Li, Na, K, Rb) crystals.Molecular Physics,107(21),2245-2249.
MLA	W. C. Zheng,et al."Theoretical calculations of the spin-Hamiltonian parameters from a two-mechanism model for Cr5+ions in MVO3 (M = Li, Na, K, Rb) crystals".Molecular Physics 107.21(2009):2245-2249.