Surface properties of the (001) surface of cubic BaMnO(3): A density functional theory study

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	Surface properties of the (001) surface of cubic BaMnO(3): A density functional theory study
	N. Li; K. L. Yao; G. Y. Gao; L. Zhu; Y. Y. Wu
	2010
发表期刊	Journal of Applied Physics
ISSN	0021-8979
卷号	107 期号:12
摘要	We have theoretically investigated surface properties of the (001) surface in cubic barium manganese (BaMnO(3)) by the full-potential linear augmented plane wave methods within the local spin-density approximation. We present and discuss the electronic properties of the (001) surface of cubic BaMnO(3) with BaO- and MnO(2)-terminations. Surface structure, Mulliken effective atomic charges, surface energies and stability, band structure, and partial density of states have been obtained. For the BaO-terminated surface, we find that all layer atoms relax inward (toward the central layer), while for the MnO(2)-terminated surface all layer atoms relax outward (toward the vacuum). The largest relaxations emerge on the first-layer atoms on the two terminations. The surface rumpling of the BaO-terminated is much larger than that of the MnO(2)-terminated surface. Based on the results of the calculated surface energies and stability, we obtain that only the BaO-terminated surface can exist in the (001) surface of cubic BaMnO(3). From the analysis of their band structure, we can see that the BaO-terminated surface has obvious half-metallic character, compared with the bulk materials and the MnO(2)-terminated surface. (C) 2010 American Institute of Physics. [doi:10.1063/1.3410797]
部门归属	[li, n.; yao, k. l.; wu, y. y.] huazhong univ sci & technol, pulsed high magnet field ctr, wuhan 430074, peoples r china. [li, n.; yao, k. l.; gao, g. y.; zhu, l.; wu, y. y.] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [yao, k. l.] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;li, n (reprint author), huazhong univ sci & technol, pulsed high magnet field ctr, wuhan 430074, peoples r china;lineng0724@163.com
关键词	Electron Heterostructures Srtio3(001) Scattering Batio3 System Oxide
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31225
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	N. Li,K. L. Yao,G. Y. Gao,et al. Surface properties of the (001) surface of cubic BaMnO(3): A density functional theory study[J]. Journal of Applied Physics,2010,107(12).
APA	N. Li,K. L. Yao,G. Y. Gao,L. Zhu,&Y. Y. Wu.(2010).Surface properties of the (001) surface of cubic BaMnO(3): A density functional theory study.Journal of Applied Physics,107(12).
MLA	N. Li,et al."Surface properties of the (001) surface of cubic BaMnO(3): A density functional theory study".Journal of Applied Physics 107.12(2010).