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

被引：80

作者：

Liu, Kai ^{[1
]}

Lu, Zhong-Yi ^{[1
]}

Xiang, Tao ^{[2
,3
]}

机构：

[1] Renmin Univ China, Dept Phys, Beijing 100872, Peoples R China

[2] Chinese Acad Sci, Inst Theoret Phys, Beijing 100190, Peoples R China

[3] Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China

来源：

PHYSICAL REVIEW B | 2012年 / 85卷 / 23期

基金：

中国国家自然科学基金;

关键词：

SUPERCONDUCTIVITY; INTERFACES; SURFACE;

D O I：

10.1103/PhysRevB.85.235123

中图分类号：

T [工业技术];

学科分类号：

08 ;

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.

引用

页数：9

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