Theoretical studies on the defect structure for Mn(2+) in KTaO(3)

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	Theoretical studies on the defect structure for Mn(2+) in KTaO(3)
	S. Y. Wu; H. N. Dong; W. Z. Yan; X. Y. Gao
	2005
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 Mn(2+) in KTaO(3) 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 Mn(2+), ion occupy the dodecahedral K(+) site, rather than the octahedral Ta(5+) site. Based on the studies, it is found that the Mn(2+), 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.
部门归属	univ elect sci & technol china, coll phys elect, dept appl phys, chengdu 610054, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. chongqing univ posts & telecommun, coll elect engn, chongqing 400065, peoples r china.;wu, sy (reprint author), univ elect sci & technol china, coll phys elect, dept appl phys, chengdu 610054, peoples r china;wushaoyi@netease.com
关键词	Inorganic Compounds Defects Electron Paramagnetic Resonance (Epr) Electron-paramagnetic-resonance Order Perturbation Formulas Nominally Pure Ktao3 Superposition Model Cr3++ Ions Fe3++ Ions Crystals Parameters Impurities Symmetry
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/35132
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. Y. Wu,H. N. Dong,W. Z. Yan,et al. Theoretical studies on the defect structure for Mn(2+) in KTaO(3)[J]. Materials Research Bulletin,2005,40(5):742-748.
APA	S. Y. Wu,H. N. Dong,W. Z. Yan,&X. Y. Gao.(2005).Theoretical studies on the defect structure for Mn(2+) in KTaO(3).Materials Research Bulletin,40(5),742-748.
MLA	S. Y. Wu,et al."Theoretical studies on the defect structure for Mn(2+) in KTaO(3)".Materials Research Bulletin 40.5(2005):742-748.