Nonstoichiometry and Weyl fermionic behavior in TaAs

Article

关键词: INITIO MOLECULAR-DYNAMICS;    TOTAL-ENERGY CALCULATIONS;    SEMIMETAL;    ARCS;    TRANSITION;    DISCOVERY;    ARSENIDES;    NIOBIUM;    SURFACE;    NODES;   

DOI  :  10.1103/PhysRevB.94.180101

来源: SCIE

【 摘 要 】

The band structure of TaAs provides the necessary conditions for the emergence of Weyl fermions. Measurements verifying this fact are remarkably robust, given the reported levels of nonstoichiometry in typical single crystals. Here we demonstrate the surprising fact that a small degree of nonstoichiometry is essential for such observations in a wide range of temperatures. From first principles, we compute how crystal defects influence the position of the Fermi level relative to the so-called Weyl points, a key factor in allowing the detection of these particles. We show that observations of Weyl fermions depend crucially on nonstoichiometry and only occur within narrow ranges of elemental composition and temperature, indicating a considerable degree of fortuity in their discovery. Our approach suggests that in some cases the drive to produce ultra-pure crystals for measurements of exotic emergent phenomena may be misplaced.

【 授权许可】

Free