ITP OpenIR  > SCI期刊论文
Liu, K; Lu, ZY; Xiang, T; Liu, K (reprint author), Renmin Univ China, Dept Phys, Beijing 100872, Peoples R China.
Atomic and electronic structures of FeSe monolayer and bilayer thin films on SrTiO3 (001): First-principles study
Source PublicationPHYSICAL REVIEW B
Language英语
KeywordAugmented-wave Method Superconductivity Surface Interfaces
AbstractBy 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.
2012
ISSN1098-0121
Volume85Issue:23Pages:235123
Subject AreaPhysics
Indexed BySCI
Funding OrganizationNational 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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Cited Times:64[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.itp.ac.cn/handle/311006/15077
CollectionSCI期刊论文
Corresponding AuthorLiu, K (reprint author), Renmin Univ China, Dept Phys, Beijing 100872, Peoples R China.
Recommended Citation
GB/T 7714
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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