Study on Ni-Doped Anatase by First Principle Method

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	Study on Ni-Doped Anatase by First Principle Method
	Yu Zhi-Qing; Wang Xun; Tian Ang; Liu Yan-Xia; Yang He; Xue Xiang-Xin; Xue, XX (reprint author), Northeastern Univ, Sch Met, Shenyang 110819, Peoples R China.; Xue, XX (reprint author), Key Lab Liaoning Prov Recycling Sci Met Resources, Shenyang 110819, Peoples R China.
	2017-01-10
发表期刊	CHINESE JOURNAL OF INORGANIC CHEMISTRY
ISSN	1001-4861
卷号	33 期号:1 页码:41-48
摘要	The geometric structures, formation energies, electronic structures and magnetic properties of Ni-doped anatase, with different concentrations and doping methods, were studied by the first principle method under the framework of the spin density functional theory, combined with the crystal field theory. The results of formation energy calculation show that the oxygen environment, in the process of crystal growth, has an important influence on the structures of Ni-doping. Analysis of the state density and energy level track map showed that the valence states of Ni ion was different in different doping conditions. Impurity energy levels in the bandgap of all kinds of doping system are formed by the hybridization of Ni3d-02p. When a doping Ni ion substitute lattice Ti, that will make the unit cell volume and the crystal stability decrease, absorption spectrum red shift, the system is paramagnetic. Interstitial Ni doping makes the unit cell volume increase, the absorption spectrum blue shift, and enables the band to move in the direction of low energy. At this time, the carrier occur n type-degeneration, the ability, of some Ti ions, of losing electrons declined, resulting in the making of Ti3+ ions, the system has magnetism.; The geometric structures, formation energies, electronic structures and magnetic properties of Ni-doped anatase, with different concentrations and doping methods, were studied by the first principle method under the framework of the spin density functional theory, combined with the crystal field theory. The results of formation energy calculation show that the oxygen environment, in the process of crystal growth, has an important influence on the structures of Ni-doping. Analysis of the state density and energy level track map showed that the valence states of Ni ion was different in different doping conditions. Impurity energy levels in the bandgap of all kinds of doping system are formed by the hybridization of Ni3d-02p. When a doping Ni ion substitute lattice Ti, that will make the unit cell volume and the crystal stability decrease, absorption spectrum red shift, the system is paramagnetic. Interstitial Ni doping makes the unit cell volume increase, the absorption spectrum blue shift, and enables the band to move in the direction of low energy. At this time, the carrier occur n type-degeneration, the ability, of some Ti ions, of losing electrons declined, resulting in the making of Ti3+ ions, the system has magnetism.
部门归属	[yu zhi-qing ; tian ang ; yang he ; xue xiang-xin] northeastern univ, sch met, shenyang 110819, peoples r china ; [tian ang ; yang he ; xue xiang-xin] key lab liaoning prov recycling sci met resources, shenyang 110819, peoples r china ; [yu zhi-qing ; wang xun] shenyang jianzhu univ, sch sci, shenyang 110168, peoples r china ; [liu yan-xia] liaoning univ, sch phys, shenyang 110036, peoples r china ; [liu yan-xia] chinese acad sci, inst met res, titanium alloys div, shenyang 110016, peoples r china
关键词	Ni-doping The First Principles Method Electronic Structures Formation Energy
学科领域	Chemistry, Inorganic & Nuclear
收录类别	SCI
语种	英语
WOS记录号	WOS:000393732800005
引用统计	被引频次：3[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/321006/78345
专题	中国科学院金属研究所
通讯作者	Xue, XX (reprint author), Northeastern Univ, Sch Met, Shenyang 110819, Peoples R China.; Xue, XX (reprint author), Key Lab Liaoning Prov Recycling Sci Met Resources, Shenyang 110819, Peoples R China.
推荐引用方式 GB/T 7714	Yu Zhi-Qing,Wang Xun,Tian Ang,et al. Study on Ni-Doped Anatase by First Principle Method[J]. CHINESE JOURNAL OF INORGANIC CHEMISTRY,2017,33(1):41-48.
APA	Yu Zhi-Qing.,Wang Xun.,Tian Ang.,Liu Yan-Xia.,Yang He.,...&Xue, XX .(2017).Study on Ni-Doped Anatase by First Principle Method.CHINESE JOURNAL OF INORGANIC CHEMISTRY,33(1),41-48.
MLA	Yu Zhi-Qing,et al."Study on Ni-Doped Anatase by First Principle Method".CHINESE JOURNAL OF INORGANIC CHEMISTRY 33.1(2017):41-48.