Theoretical studies on the defect structure for Mn2+ in KTaO3

doi:10.1016/j.materresbull.2005.02.008

IMR OpenIR

	Theoretical studies on the defect structure for Mn2+ in KTaO3
	Wu, SY ; Dong, HN ; Yan, WZ ; Gao, XY
通讯作者	Wu, SY(wushaoyi@netease.com)
	2005-05-18
发表期刊	MATERIALS RESEARCH BULLETIN
ISSN	0025-5408
卷号	40 期号:5 页码:742-748
摘要	The defect structure for Mn2+ in KTaO3 is theoretically studied by using perturbation formulas of the spin Hamiltonian (SH) parameters for 3d(5) ions in tetragonal symmetry based on the strong-field scheme. By analyzing the electron paramagnetic resonance (EPR) data of the studied system, we suggest that the impurity Mn2+, ion occupy the dodecahedral K+ site, rather than the octahedral Ta5+ site. Based on the studies, it is found that the Mn2+, impurity undergoes an off-center displacement away from the ideal K+ site by about 0.60 angstrom along the C-4 axis. The above displacement is qualitatively consistent with the recent result based on the generalized gradient approximation (GGA) and that obtained from EPR and dielectric spectroscopy studies. (c) 2005 Elsevier Ltd. All rights reserved.
关键词	inorganic compounds defects electron paramagnetic resonance (EPR)
DOI	10.1016/j.materresbull.2005.02.008
收录类别	SCI
语种	英语
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000229376500004
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计	被引频次：11[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/321006/84423
专题	中国科学院金属研究所
通讯作者	Wu, SY
作者单位	1.Univ Elect Sci & Technol China, Coll Phys Elect, Dept Appl Phys, Chengdu 610054, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China 3.Chongqing Univ Posts & Telecommun, Coll Elect Engn, Chongqing 400065, Peoples R China
推荐引用方式 GB/T 7714	Wu, SY,Dong, HN,Yan, WZ,et al. Theoretical studies on the defect structure for Mn2+ in KTaO3[J]. MATERIALS RESEARCH BULLETIN,2005,40(5):742-748.
APA	Wu, SY,Dong, HN,Yan, WZ,&Gao, XY.(2005).Theoretical studies on the defect structure for Mn2+ in KTaO3.MATERIALS RESEARCH BULLETIN,40(5),742-748.
MLA	Wu, SY,et al."Theoretical studies on the defect structure for Mn2+ in KTaO3".MATERIALS RESEARCH BULLETIN 40.5(2005):742-748.