Investigation of the g factors and defect structures for the tetragonal Ti3+ and Ti3+-Nb5+ centers in the low-temperature rhombohedral phase of BaTiO3

IMR OpenIR

	Investigation of the g factors and defect structures for the tetragonal Ti3+ and Ti3+-Nb5+ centers in the low-temperature rhombohedral phase of BaTiO3
	W. C. Zheng; X. X. Wu; Y. G. Yang
	2012
发表期刊	Radiation Effects and Defects in Solids
ISSN	1042-0150
卷号	167 期号:3 页码:193-198
摘要	In this study, the electron paramagnetic resonance g factors g(parallel to) and g(perpendicular to) of two tetragonal Ti3+ defect centers, the isolated Ti3+ center and the Ti3+-Nb5+ center, in the low-temperature rhombohedral phase of BaTiO3 are calculated from the complete diagonalization (of energy matrix) method and the perturbation theory method. Both the methods are based on the two-spin-orbit (SO)-parameter model. In the model, the contributions to the g factors due to both the SO parameters of the central 3d(1) ion and the ligand ion are included. The calculations are related to the defect models and defect structures of the two tetragonal Ti3+ centers. In the isolated Ti3+ center, the Ti3+ ion is assumed to occupy the approximately cubic octahedral Ti4+ site. The octahedron surrounding the Ti3+ undergoes a static Jahn-Teller distortion (characterized by the ligand displacement a) from approximately cubic to tetragonally compressed. In the Ti3+-Nb5+ center, the substitutional Ti3+ is charge compensated by an Nb5+ ion at the nearest neighboring Ti4+ site along the C-4-axis. The O2- ion intervening Ti3+ and Nb5+ has an additional displacement Delta z toward Nb5+ owing to the electrostatic interaction. From the calculations, the g factors of the two tetragonal Ti3+ centers are reasonably explained by either method. Also, the defect models of both the Ti3+ centers are confirmed and their defect structures (characterized by the ligand displacements a and Delta z) are obtained. The results are discussed.
部门归属	[zheng, wen-chen; yang, yu-guang] sichuan univ, dept mat sci, chengdu 610064, peoples r china. [wu, xiao-xuan] civil aviat flight univ china, dept phys, guanghan 618307, peoples r china. [zheng, wen-chen; wu, xiao-xuan] 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	Defect Structure Electron Paramagnetic Resonance Crystal-field And Ligand Theory Ti3++ Batio3 Atomic Screening Constants Ferroelectric Batio3 Gyromagnetic Factor Local Position Symmetry Sites Crystal-field Scf Functions Ions
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60510
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	W. C. Zheng,X. X. Wu,Y. G. Yang. Investigation of the g factors and defect structures for the tetragonal Ti3+ and Ti3+-Nb5+ centers in the low-temperature rhombohedral phase of BaTiO3[J]. Radiation Effects and Defects in Solids,2012,167(3):193-198.
APA	W. C. Zheng,X. X. Wu,&Y. G. Yang.(2012).Investigation of the g factors and defect structures for the tetragonal Ti3+ and Ti3+-Nb5+ centers in the low-temperature rhombohedral phase of BaTiO3.Radiation Effects and Defects in Solids,167(3),193-198.
MLA	W. C. Zheng,et al."Investigation of the g factors and defect structures for the tetragonal Ti3+ and Ti3+-Nb5+ centers in the low-temperature rhombohedral phase of BaTiO3".Radiation Effects and Defects in Solids 167.3(2012):193-198.