Mg2Si的电子结构和热电输运性质的理论研究

利用全势线性缀加平面波法,对Mg₂Si的几何结构和电子结构进行了计算,得到了稳定的晶格参数以及能带和电子态密度.能带结构表明,Mg₂Si为间接带隙半导体,禁带宽度为020 eV.在此基础上利用玻尔兹曼输运理论和刚性带近似计算了材料的电导率、Seebeck系数和功率因子.结果表明,在温度为700 K时p型和n型掺杂的Mg₂Si功率因子达到最大时的最佳载流子浓度分别为7749×10¹⁹ cm^-3和 关键词： 2Si')" href="#">Mg₂Si 全势线性缀加平面波法 热电输运性质     

Electronic structure and spatial inhomogeneity of iron-based superconductor FeS

Iron-based superconductor family FeX(X=S,Se,Te)has been one of the research foci in physics and material science due to their record-breaking superconducting temperature(FeSe film)and rich physical phenomena.Recently,FeS,the least studied Fe X compound(due to the difficulty in synthesizing high quality macroscopic crystals)attracted much attention because of its puzzling superconducting pairing symmetry.In this work,combining scanning tunneling microscopy and angle resolved photoemission spectroscopy(ARPES)with sub-micron spatial resolution,we investigate the intrinsic electronic structures of superconducting FeS from individual single crystalline domains.Unlike FeTe or FeSe,FeS remains identical tetragonal structure from room temperature down to 5 K,and the band structures observed can be well reproduced by our ab-initio calculations.Remarkably,mixed with the 1×1 tetragonal metallic phase,we also observe the coexistence of √5×√5 reconstructed insulating phase in the crystal,which not only helps explain the unusual properties of FeS,but also demonstrates the importance of using spatially resolved experimental tools in the study of this compound.     

Measurement of the bulk and surface bands in Dirac line-node semimetal ZrSiS

Dirac semimetals are materials in which the conduction and the valence bands have robust crossing points protected by topology or symmetry. Recently, a new type of Dirac semimetals, so called the Dirac line-node semimetals(DLNSs), have attracted a lot of attention, as they host robust Dirac points along the one-dimensional(1D) lines in the Brillouin zone(BZ).In this work, using angle-resolved photoemission spectroscopy(ARPES) and first-principles calculations, we systematically investigated the electronic structures of non-symmorphic ZrSiS crystal where we clearly distinguished the surface states from the bulk states. The photon-energy-dependent measurements further prove the existence of Dirac line node along the X-R direction. Remarkably, by in situ surface potassium doping, we clearly observed the different evolutions of the bulk and surface electronic states while proving the robustness of the Dirac line node. Our studies not only reveal the complete electronic structures of ZrSiS, but also demonstrate the method manipulating the electronic structure of the compound.