Theoretical calculations of thermal shifts and thermal broadenings of sharp lines and zero-field splitting for ruby. Part I. Thermal shifts of R-1 and R-2 lines

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	Theoretical calculations of thermal shifts and thermal broadenings of sharp lines and zero-field splitting for ruby. Part I. Thermal shifts of R-1 and R-2 lines
	D. P. Ma; Y. Y. Liu; N. Ma; J. R. Chen
	2000
发表期刊	Journal of Physics and Chemistry of Solids
ISSN	0022-3697
卷号	61 期号:5 页码:799-808
摘要	A new theory of spectral thermal shifts (TS) has been developed. For the first time, by taking into account all the irreducible representations and their components in the electron-phonon interaction (EPI), all the levels and the admixtures of wavefunctions within d(3) electronic configuration, the microscopic expressions for all the parameters in Raman, neighbor-level and optical-branch terms of TS due to EPI have been derived; their values for the R-1, R-2 and ground levels of ruby have been evaluated; the contributions to TS from thermal expansion have also been calculated; and then, the unified calculation of the TS of R-1 and R-2 lines and zero-field splitting (ZFS) for the ground state and the thermal broadenings of R, R' and B line-groups have successfully been accomplished. It is found that the contributions from the second-order term of EPI Hamiltonian H-(2) are dominant in Raman terms of R-1 and R-2 lines; the optical-branch terms play an important role in TS and increase rapidly with temperature and the ones of R-1 and R-2 lines have opposite signs due to the effects of neighbor levels; the neighbor-level terms are very important and it is the admixtures of wavefunctions caused by Coulomb interaction between d electrons and/or trigonal-field and/or spin-orbit interactions that make them nonzero; the contributions to TS from thermal expansion are also important. (C) 2000 Elsevier Science Ltd. All rights reserved.
部门归属	sichuan union univ, dept appl phys, chengdu 610065, peoples r china. acad sinica, int ctr mat phys, shenyang 110015, peoples r china. sichuan union univ, dept comp sci, chengdu 610064, peoples r china.;ma, dp (reprint author), sichuan union univ, dept appl phys, chengdu 610065, peoples r china
关键词	Crystal Fields Optical Properties Phonons Electronic Structure Thermal Expansion Diamond-anvil Cell Entire Energy-spectrum R-line Pressure Measurement Temperature Spectroscopy Calibration Dependence
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WOS记录号	WOS:000085859000020
引用统计	被引频次：26[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/321006/37128
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	D. P. Ma,Y. Y. Liu,N. Ma,et al. Theoretical calculations of thermal shifts and thermal broadenings of sharp lines and zero-field splitting for ruby. Part I. Thermal shifts of R-1 and R-2 lines[J]. Journal of Physics and Chemistry of Solids,2000,61(5):799-808.
APA	D. P. Ma,Y. Y. Liu,N. Ma,&J. R. Chen.(2000).Theoretical calculations of thermal shifts and thermal broadenings of sharp lines and zero-field splitting for ruby. Part I. Thermal shifts of R-1 and R-2 lines.Journal of Physics and Chemistry of Solids,61(5),799-808.
MLA	D. P. Ma,et al."Theoretical calculations of thermal shifts and thermal broadenings of sharp lines and zero-field splitting for ruby. Part I. Thermal shifts of R-1 and R-2 lines".Journal of Physics and Chemistry of Solids 61.5(2000):799-808.