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题名: Atomic and electronic structures of FeSe monolayer and bilayer thin films on SrTiO3 (001): First-principles study
作者: Liu, K ;  Lu, ZY ;  Xiang, T
刊名: PHYSICAL REVIEW B
出版日期: 2012
卷号: 85, 期号:23, 页码:235123
关键词: AUGMENTED-WAVE METHOD ;  SUPERCONDUCTIVITY ;  SURFACE ;  INTERFACES
学科分类: Physics
通讯作者: Liu, K (reprint author), Renmin Univ China, Dept Phys, Beijing 100872, Peoples R China.
部门归属: [Liu, Kai; Lu, Zhong-Yi] Renmin Univ China, Dept Phys, Beijing 100872, Peoples R China; [Xiang, Tao] Chinese Acad Sci, Inst Theoret Phys, Beijing 100190, Peoples R China; [Xiang, Tao] Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China
英文摘要: By using first-principles calculations, we have studied the atomic and electronic structures of FeSe monolayer and bilayer thin films on SrTiO3 (001) with SrO or TiO2 termination. We find that both FeSe monolayer and bilayer on either termination behave like a slightly doped semiconductor with a collinear antiferromagnetic order on Fe ions. FeSe is adhered to the SrTiO3 surface by a dipole-dipole interaction. The Fermi surface is mainly of the contribution of Fe-3d orbitals. The valence band contributed mainly by the O-2p orbitals in the TiO2 layer is located slightly below the Fermi level, which can become conducting upon a small doping of holes. For electron-doped SrTiO3 (001) with TiO2 termination, the Fermi level and the energy bands of the FeSe monolayer shift into the energy band gap of the substrate.
资助者: National Natural Science Foundation of China [11004243, 11190024]; National Program for Basic Research of MOST of China [2011CBA00112]; Fundamental Research Funds for the Central Universities; Research Funds of Renmin University of China [10XNL016]
收录类别: SCI
原文出处: 查看原文
语种: 英语
WOS记录号: WOS:000305251900002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/15077
Appears in Collections:理论物理所2012年知识产出_期刊论文

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Recommended Citation:
Liu, K,Lu, ZY,Xiang, T. Atomic and electronic structures of FeSe monolayer and bilayer thin films on SrTiO3 (001): First-principles study[J]. PHYSICAL REVIEW B,2012,85(23):235123.
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