Quasi-one-dimensional Mn6Bi5 and its electronic structure

Abstract

With the reduction in dimensions, interesting phenomena such as charge density waves and superconductivity emerge in AMn6Bi5 (A = Na, K, Rb, Cs) quasi-one-dimensional (quasi-1D) materials. Here, we report a high-quality Mn6Bi5 single crystal induced by the high-energy focus ion beam, which owns a quasi-1D crystal structure with infinite [Mn6Bi5]∞ chains. We optimize that the structure of Mn6Bi5 using density functional theory and characterize it using scanning transmission electron microscopy, and the rotation behavior of [Mn6Bi5]∞ chains is predicted and confirmed. We illustrate the quasi-1D nature of Mn6Bi5 by the density of states and band structure calculations and predict the anisotropic resistivity. Through comparing the Fermi surfaces of Mn6Bi5 and KMn6Bi5, we point out the tendency of the transition from quasi-1D to 3D crystal in Mn6Bi5. We observe and explain the apparent blueshift in the bulk plasmon peak in Mn6Bi5 and point out the reason for forming the shoulder peak in the Mn L3 peak.