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Atomic and electronic structures of FeSe monolayer and bilayer thin films on SrTiO3 (001): First-principles study

文献类型：期刊论文

作者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
ISSN号1098-0121
通讯作者Liu, K (reprint author), Renmin Univ China, Dept Phys, Beijing 100872, 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.
学科主题Physics
收录类别SCI
资助信息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]
原文出处http://dx.doi.org/10.1103/PhysRevB.85.235123
语种英语
WOS记录号WOS:000305251900002
公开日期2014-04-25
源URL[http://ir.itp.ac.cn/handle/311006/15077]  
专题理论物理研究所_理论物理所1978-2010年知识产出
推荐引用方式
GB/T 7714		 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.
APA Xiang, T.(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 Xiang, T."Atomic and electronic structures of FeSe monolayer and bilayer thin films on SrTiO3 (001): First-principles study".PHYSICAL REVIEW B 85.23(2012):235123.

入库方式： OAI收割

来源：理论物理研究所

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