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Predicted electronic markers for polytypes of LaOBiS_2 examined via angle-resolved photoemission spectroscopy

机译：通过角度分辨光发射光谱法检查的LaOBiS_2多型体的预测电子标记

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摘要

The natural periodic stacking of symmetry-inequivalent planes in layered compounds can lead to the formation of natural superlattices; albeit close in total energy, (thus in their thermodynamic stability), such polytype superlattices can exhibit different structural symmetries, thus have markedly different electronic properties which can in turn be used as "structural markers". We illustrate this general principle on the layered LaOBiS_2 compound where density-functional theory (DFT) calculations on the (BiS_2)/(LaO)/(BiS_2) polytype superlattices reveal both qualitatively and quantitatively distinct electronic structure markers associated with the Rashba physics, yet the total energies are only ~ 0.1 meV apart. This opens the exciting possibility of identifying subtle structural features via electronic markers. We show that the pattern of removal of band degeneracies in different polytypes by the different forms of symmetry breaking leads to Rashba "minigaps" with characteristic Rashba parameters that can be determined from spectroscopy, thereby narrowing down the physically possible polytypes. By identifying these distinct DFT-predicted fingerprints via angle-resolved photoemission spectroscopy (ARPES) measurements on LaBiOS_2 we found the dominant polytype with small amounts of mixtures of other polytypes. This conclusion, consistent with neutron scattering results, establishes ARPES detection of theoretically established electronic markers as a powerful tool to delineate energetically quasidegenerate polytypes.
机译：层状化合物中对称不等价平面的自然周期性堆积会导致自然超晶格的形成。尽管总能量接近（因此具有热力学稳定性），但是这种多晶型超晶格可以表现出不同的结构对称性，因此具有明显不同的电子性质，这些电子性质又可以用作“结构标记”。我们在层状LaOBiS_2化合物上说明了这一一般原理，其中对（BiS_2）/（LaO）/（BiS_2）多型超晶格的密度泛函理论（DFT）计算显示了与Rashba物理学相关的定性和定量不同的电子结构标记总能量仅相差约0.1 meV。这为通过电子标记识别细微结构特征提供了令人兴奋的可能性。我们表明，通过不同形式的对称破坏在不同多型中去除谱带简并性的模式导致具有可从光谱学确定的特征性Rashba参数的Rashba“ minigaps”，从而缩小了物理上可能的多型。通过在LaBiOS_2上通过角度分辨光发射光谱（ARPES）测量来识别这些不同的DFT预测的指纹，我们发现了主要的多型与少量其他多型的混合物。该结论与中子散射结果一致，建立了在理论上建立的电子标记物的ARPES检测，作​​为描绘能量四方生成多型体的有力工具。

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  • 来源
    《Physical review》 |2017年第7期|075118.1-075118.9|共9页
  • 作者

    Xiaoqing Zhou; Qihang Liu; J. A. Waugh; Haoxiang Li; T. Nummy; Xiuwen Zhang; Xiangde Zhu; Gang Cao; Alex Zunger; D. S. Dessau;

  • 作者单位

    Department of Physics, University of Colorado at Boulder, Boulder, Colorado 80309, USA;

    Renewable and Sustainable Energy Institute, University of Colorado at Boulder, Boulder, Colorado 80309, USA;

    Department of Physics, University of Colorado at Boulder, Boulder, Colorado 80309, USA;

    Department of Physics, University of Colorado at Boulder, Boulder, Colorado 80309, USA;

    Department of Physics, University of Colorado at Boulder, Boulder, Colorado 80309, USA;

    Renewable and Sustainable Energy Institute, University of Colorado at Boulder, Boulder, Colorado 80309, USA;

    High Magnetic Field Laboratory of the Chinese Academy of Sciences, Hefei, China;

    University of Kentucky, Lexington, Kentucky 40506, USA;

    Renewable and Sustainable Energy Institute, University of Colorado at Boulder, Boulder, Colorado 80309, USA;

    Department of Physics, University of Colorado at Boulder, Boulder, Colorado 80309, USA,Renewable and Sustainable Energy Institute, University of Colorado at Boulder, Boulder, Colorado 80309, USA;

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