A theoretical study on the temperature dependence of zero-field splitting for the tetragonal Cr(3+) center in MgO crystal

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	A theoretical study on the temperature dependence of zero-field splitting for the tetragonal Cr(3+) center in MgO crystal
	W. C. Zheng; G. M. Jia; L. He; W. Q. Yang
	2011
发表期刊	Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy
ISSN	1386-1425
卷号	78 期号:2 页码:818-820
摘要	This paper reports a detailed theoretical calculation of the temperature dependence of zero-field splitting D (characterized by Delta D(T) = D(T) - D(0)) for the tetragonal Cr(3+) center in MgO crystal by considering both the static contribution due to the thermal expansion of Cr(3+) center and the vibrational contribution caused by electron-phonon (including the acoustic and optical phonons) interaction. The vibrational contribution due to the acoustic phonon is calculated using the long-wave approximation similar to the study on the specific heat of crystals and that due to optical phonon is estimated using the single-phonon model. The calculated results are in reasonable agreement with the experimental values. From the calculation, it is found that the static contribution Delta D(stat)(T) (which is often regarded as very small and is neglected in the previous papers) is larger than the vibrational contribution Delta D(vib)(T) and so the reasonable studies of temperature dependence of zero-field splitting should take both the static and the vibrational contributions into account. (C) 2010 Elsevier B.V. All rights reserved.
部门归属	[zheng, wen-chen; jia, gu-ming; yang, wei-qing] sichuan univ, dept mat sci, chengdu 610064, peoples r china. [he, lv] zhejiang normal univ, dept phys, jinhua 321004, peoples r china. [yang, wei-qing] chengdu univ informat technol, dept opt & elect, chengdu 610225, peoples r china. [zheng, wen-chen] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;zheng, wc (reprint author), sichuan univ, dept mat sci, chengdu 610064, peoples r china;zhengwc1@163.com
关键词	Electron Paramagnetic Resonance Crystal- And ligAnd-field Theory Thermal Effect Mgo Cr(3+) Spin-hamiltonian Parameters Debye Temperature Thermal-expansion Resonance Znsif6.6h2o Ions Impurities Pressure Cluster Solids
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30970
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	W. C. Zheng,G. M. Jia,L. He,et al. A theoretical study on the temperature dependence of zero-field splitting for the tetragonal Cr(3+) center in MgO crystal[J]. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,2011,78(2):818-820.
APA	W. C. Zheng,G. M. Jia,L. He,&W. Q. Yang.(2011).A theoretical study on the temperature dependence of zero-field splitting for the tetragonal Cr(3+) center in MgO crystal.Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,78(2),818-820.
MLA	W. C. Zheng,et al."A theoretical study on the temperature dependence of zero-field splitting for the tetragonal Cr(3+) center in MgO crystal".Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 78.2(2011):818-820.