文章基本信息

标题：Theoretical study of HgCr2Se3.5Te0.5: a doping-site-dependent semimetal
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作者：Xiang-Long Yu ; Yuan-Jun Jin ; Jiansheng Wu 等
期刊名称：Scientific Reports
电子版ISSN：2045-2322
出版年度：2016
卷号：6
期号：1
DOI：10.1038/srep30866
语种：English
出版社：Springer Nature
摘要：Weyl semimetals have recently attracted enormous attention due to their unusual features. So far, this novel state has been predicted theoretically and confirmed experimentally in several materials, such as HgTe, LaPtBi, Y2Ir2O7, TaAs, TaP, NbAs, NbP and HgCr2Se4. Doping plays an important role in the research of condensed-matter materials. However, its influence on the Weyl semimetal has been little investigated. Here, we present detailed first-principles and theoretical studies on HgCr2Se4 with doping of Te atoms at the Se sites. A special case where only one pair of crossing points locates at the Fermi level is realized in HgCr2Se3.5Te0.5 where one of the Se atoms in the primitive unit cell is replaced by a Te atom. A further study of k·p theory shows that the two points constitute a pair of Weyl nodes with opposite chiralities in the momentum space, and only one edge state and one single Fermi arc are obtained at each boundary of a film. Moreover, through investigations and analyses of different doping cases of HgCr2Se3.5Te0.5, we find that when the type of doping induces inversion symmetry or positional disorder, the Weyl nodes transform into Dirac points resulting in a change from a Weyl semimetal to a Dirac semimetal.