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Atomic and electronic structures of FeSe monolayer and bilayer thin films on SrTiO3 (001): First-principles study
Liu, K; Lu, ZY; Xiang, T; Liu, K (reprint author), Renmin Univ China, Dept Phys, Beijing 100872, Peoples R China.
2012
发表期刊PHYSICAL REVIEW B
ISSN1098-0121
卷号85期号:23页码:235123
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.
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
关键词Augmented-wave Method Superconductivity Surface Interfaces
学科领域Physics
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] ; 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] ; 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] ; 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] ; 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] ; 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] ; 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] ; 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]
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收录类别SCI
语种英语
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] ; 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] ; 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] ; 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] ; 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] ; 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] ; 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] ; 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]
WOS记录号WOS:000305251900002
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被引频次:62[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/15077
专题理论物理所SCI论文
通讯作者Liu, K (reprint author), Renmin Univ China, Dept Phys, Beijing 100872, Peoples R China.
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Liu, K,Lu, ZY,Xiang, T,et al. 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.
APA Liu, K,Lu, ZY,Xiang, T,&Liu, K .(2012).Atomic and electronic structures of FeSe monolayer and bilayer thin films on SrTiO3 (001): First-principles study.PHYSICAL REVIEW B,85(23),235123.
MLA Liu, K,et al."Atomic and electronic structures of FeSe monolayer and bilayer thin films on SrTiO3 (001): First-principles study".PHYSICAL REVIEW B 85.23(2012):235123.
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