Electronic structures and dielectric properties of BaCoxZn2-xFe16O27 from first principles

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	Electronic structures and dielectric properties of BaCoxZn2-xFe16O27 from first principles
其他题名	Electronic structures and dielectric properties of BaCo_xZn_(2-x)Fe_(16)O_(27) from first principles
	Ri ChungHo 1; Li Lin 1; Qi Yang 3
	2012
发表期刊	ACTA PHYSICA SINICA
ISSN	1000-3290
卷号	61 期号:20
摘要	On the basis of the crystal structure model of BaCoxZn2-xFe16O27, their ground electronic states and dielectric properties have been investigated using the generalized gradient approximation plus Hubbard U approach. The co-substitutions of cobalt and zinc cause the electrical conductivity of BaFe18O27 to change from a half-metallic to semiconductive. With the increase of Co content x, the energy gap of BaCoxZn2-xFe16O27 increases but the lattice constants and the magnetic moment of the unit cell decrease. The calculations of dielectric constants show that the static dielectric constants increase with x, lie in a range of 6.2-7.2 and appear to be anisotropic. Through the Born electric charge analysis it is shown that the polarization of Co and Zn itself has little effect on the polarization of the material and the main polarization may be related to the polarization of the iron and oxygen ions, caused by the crystal distortion.
关键词	FERRITE BAZN2-XCOXFE16O27 COMPOSITES NEUTRON-DIFFRACTION MAGNETIC-PROPERTIES HEXAGONAL FERRITES W-type hexagonal ferrite first principles electronic structure dielectric properties
收录类别	CSCD
语种	英语
资助项目	[National Basic Research Program of China] ; [National Natural Science Foundation of China] ; [Informalization Construction Project of Chinese Academy of Sciences]
CSCD记录号	CSCD:4663402
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/153660
专题	中国科学院金属研究所
作者单位	1.东北大学 2.中国科学院植物研究所 3.中国科学院金属研究所
推荐引用方式 GB/T 7714	Ri ChungHo,Li Lin,Qi Yang. Electronic structures and dielectric properties of BaCoxZn2-xFe16O27 from first principles[J]. ACTA PHYSICA SINICA,2012,61(20).
APA	Ri ChungHo,Li Lin,&Qi Yang.(2012).Electronic structures and dielectric properties of BaCoxZn2-xFe16O27 from first principles.ACTA PHYSICA SINICA,61(20).
MLA	Ri ChungHo,et al."Electronic structures and dielectric properties of BaCoxZn2-xFe16O27 from first principles".ACTA PHYSICA SINICA 61.20(2012).