Surface properties of the (001) surface of cubic BaMnO3: A density functional theory study

doi:10.1063/1.3410797

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	Surface properties of the (001) surface of cubic BaMnO3: A density functional theory study
	Li, N.2,3; Yao, K. L.1,2,3; Gao, G. Y.3; Zhu, L.3; Wu, Y. Y.2,3
刊名	JOURNAL OF APPLIED PHYSICS
	2010-06-15
卷号	107 期号:12 页码:6
ISSN号	0021-8979
DOI	10.1063/1.3410797
通讯作者	Li, N.(lineng0724@163.com)
英文摘要	We have theoretically investigated surface properties of the (001) surface in cubic barium manganese (BaMnO3) 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 BaMnO3 with BaO- and MnO2-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 MnO2-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 MnO2-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 BaMnO3. 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 MnO2-terminated surface. (C) 2010 American Institute of Physics. [doi:10.1063/1.3410797]
资助项目	National 973 Project[2006CB921605] ; National Natural Science Foundation of China[10774051] ; Hubei Province Natural Science Foundation of China[2008CDB002]
WOS研究方向	Physics
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000279993900066
资助机构	National 973 Project ; National Natural Science Foundation of China ; Hubei Province Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/103388]
专题	金属研究所_中国科学院金属研究所
通讯作者	Li, N.
作者单位	1.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China 2.Huazhong Univ Sci & Technol, Pulsed High Magnet Field Ctr, Wuhan 430074, Peoples R China 3.Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China
推荐引用方式 GB/T 7714	Li, N.,Yao, K. L.,Gao, G. Y.,et al. Surface properties of the (001) surface of cubic BaMnO3: A density functional theory study[J]. JOURNAL OF APPLIED PHYSICS,2010,107(12):6.
APA	Li, N.,Yao, K. L.,Gao, G. Y.,Zhu, L.,&Wu, Y. Y..(2010).Surface properties of the (001) surface of cubic BaMnO3: A density functional theory study.JOURNAL OF APPLIED PHYSICS,107(12),6.
MLA	Li, N.,et al."Surface properties of the (001) surface of cubic BaMnO3: A density functional theory study".JOURNAL OF APPLIED PHYSICS 107.12(2010):6.