Electronic structure of cubic BaTbO3 from first-principles pseudopotential calculations

IMR OpenIR

	Electronic structure of cubic BaTbO3 from first-principles pseudopotential calculations
	G. Y. Gao; K. L. Yao; Z. L. Liu
	2006
发表期刊	Canadian Journal of Physics
ISSN	0008-4204
卷号	84 期号:2 页码:115-120
摘要	First-principles calculations of the electronic structure are performed for cubic BaTbO3 using the plane-wave pseudopotential method within the framework of density functional theory and using the generalized gradient approximation for the exchange-correlation potential. Our calculations show that cubic BaTbO3 is metallic, and that this metallic character is mainly governed by the Tb 4f electrons and the hybridization between the Tb 5d and O 2p states. From the analysis of the density of states, band structure, and charge density contour, we find that the chemical bonding between Tb and O is covalent while that between Ba and TbO3 is ionic.
部门归属	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;gao, gy (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;ggyhust@163.com
关键词	Insulator-metal Transitions Powder Neutron-diffraction Perovskites Oxides
URL	查看原文
WOS记录号	WOS:000238287000003
引用统计	被引频次：4[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/321006/34211
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	G. Y. Gao,K. L. Yao,Z. L. Liu. Electronic structure of cubic BaTbO3 from first-principles pseudopotential calculations[J]. Canadian Journal of Physics,2006,84(2):115-120.
APA	G. Y. Gao,K. L. Yao,&Z. L. Liu.(2006).Electronic structure of cubic BaTbO3 from first-principles pseudopotential calculations.Canadian Journal of Physics,84(2),115-120.
MLA	G. Y. Gao,et al."Electronic structure of cubic BaTbO3 from first-principles pseudopotential calculations".Canadian Journal of Physics 84.2(2006):115-120.