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首页> 外文期刊>Physical review >Metal-induced charge transfer, structural distortion, and orbital order in SrTiO_3 thin films
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Metal-induced charge transfer, structural distortion, and orbital order in SrTiO_3 thin films

机译：SrTiO_3薄膜中金属诱导的电荷转移，结构畸变和轨道有序

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摘要

The atomic and electronic properties of the Cs/SrTiO_3 heterostructure are investigated using density functional theory. Our results suggest that an antiferrodistortive (AFD) or a ferroelectric (FE) like distortion could be induced in SrTiO_3 (STO) by a Cs layer, depending on the interface bonding geometry between the metal and the oxide. Furthermore, while the AFD distortion extends throughout the STO region, the FE-like distortion decays within two layers of STO. Independent of the interface geometry, we find a large e_g orbital splitting (orbital order) around the interface, leading to an e_g-based two-dimensional electron gas (2DEG) confined within the two layers of STO, which is fundamentally different from the conventional t_(2g)-based 2DEG in this material. This unique feature can be understood in terms of the local orbital mixing at the interface. We discuss the relation between the orbital order and structural distortion.
机译：利用密度泛函理论研究了Cs / SrTiO_3异质结构的原子和电子性质。我们的结果表明，取决于金属与氧化物之间的界面键几何结构，Cs层可能在SrTiO_3（STO）中引起反铁畸变（AFD）或铁电（FE）畸变。此外，尽管AFD失真遍布整个STO区域，但类似FE的失真在两层STO中衰减。与界面几何形状无关，我们在界面周围发现了较大的e_g轨道分裂（轨道顺序），从而导致基于e_g的二维电子气（2DEG）被限制在STO的两层内，这与常规方法有根本的不同此材料中基于t_（2g）的2DEG。可以根据界面处的局部轨道混合来理解此独特功能。我们讨论了轨道次序与结构畸变之间的关系。

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  • 来源
    《Physical review》 |2013年第16期|165103.1-165103.7|共7页
  • 作者

    Jaekwang Lee; Chungwei Lin; Alexander A. Demkov;

  • 作者单位

    Department of Physics, University of Texas at Austin, Austin, Texas 78712, USA;

    Department of Physics, University of Texas at Austin, Austin, Texas 78712, USA;

    Department of Physics, University of Texas at Austin, Austin, Texas 78712, USA;

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  • 正文语种 eng
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  • 关键词

    electron states at surfaces and interfaces;

    机译：表面和界面的电子态;

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