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Impact of stoichiometry and disorder on the electronic structure of the PbBi_2Te_(4-x)Se_x topological insulator

机译:化学计量和无序度对PbBi_2Te_(4-x)Se_x拓扑绝缘子的电子结构的影响

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摘要

Detailed comparative theoretical and experimental study of electronic properties and spin structure was carried out for a series of Pb-based quaternary compounds PbBi_2Te_(4-x)Se_x. For all values of x, these compounds are theoretically predicted to be topological insulators, possessing at high Se content a remarkably large band gap and a Dirac point isolated from bulk states. Using spin- and angle-resolved photoemission spectroscopy, it was shown that the PbBi_2Te_2Se_2 and PbBi_2Te_(1.4)Se_(2.6) compounds are characterized by well-defined spin-polarized topological surface state in the bulk gap. To define the probable distribution of atoms over the atomic sites for these samples, we performed ab initio calculations in ordered and disordered configurations of the unit cell. We found that theoretical calculations better reproduce photoemission data when Te atoms are placed in the outermost layers of the septuple layer block.
机译:对一系列基于Pb的四元化合物PbBi_2Te_(4-x)Se_x进行了详细的电子性质和自旋结构比较理论和实验研究。对于所有x值,理论上都将这些化合物预测为拓扑绝缘体,它们在高硒含量下具有非常大的带隙和与本体态隔离的狄拉克点。使用自旋和角度分辨光发射光谱,表明PbBi_2Te_2Se_2和PbBi_2Te_(1.4)Se_(2.6)化合物的特征是在体隙中具有明确定义的自旋极化拓扑表面状态。为了定义这些样品在原子位点上可能的原子分布,我们以晶胞的有序和无序配置进行了从头算。我们发现,当Te原子放置在七层层模块的最外层时,理论计算可以更好地重现光发射数据。

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  • 来源
    《Physical review》 |2017年第23期|235124.1-235124.7|共7页
  • 作者单位

    Tomsk State University, Tomsk 634050, Russia ,St. Petersburg State University, Saint Petersburg 198504, Russia;

    St. Petersburg State University, Saint Petersburg 198504, Russia;

    Azerbaijan State Oil and Industry University, AZ1010 Baku, Azerbaijan ,Institute of Physics, ANAS, AZ1143 Baku, Azerbaijan;

    Institute of Catalysis and Inorganic Chemistry, ANAS, AZ1143 Baku, Azerbaijan;

    Helmholtz-Zentrum Berlin fur Materialien und Energie, Elektronenspeicherring BESSY II, Albert-Einstein-Strasse 15, 12489 Berlin, Germany;

    Helmholtz-Zentrum Berlin fur Materialien und Energie, Elektronenspeicherring BESSY II, Albert-Einstein-Strasse 15, 12489 Berlin, Germany;

    St. Petersburg State University, Saint Petersburg 198504, Russia;

    Donostia International Physics Center (DIPC), 20018 San Sebastidn/Donostia, Basque Country, Spain ,Departamento de Fisica de Materiales UPV/EHU, Centre de Fisica de Materiales CFM - MPC and Centro Mixto CSIC-UPV/EHU,20080 San Sebastidn/Donostia, Basque Country, Spain,Tomsk State University, Tomsk 634050, Russia ,St. Petersburg State University, Saint Petersburg 198504, Russia;

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