Discovery of a New Class of 1D Electrides with Nontrivial Band Topology

Discovery of a New Class of 1D Electrides with Nontrivial Band Topology

Scientific Achievement
(a-b) Charge density distribution of newly identified electrides, Cs3O based on 1D nanorods, where anionic electrons near the Fermi level are highly concentrated in the inter-rod cavity space, and the electronic band structure (c) shows topologically protected Dirac node line loops. (hi-res image)

The first electrides with nontrivial band topology are discovered, where 1D building blocks accommodate a cavity space with topologically protected metallic electrons.   

Significance and Impact

This work shows that a new first-principles based strategy can be used to discover new thermodynamically stable materials and that  the concept of anti-structures leads to the discovery of new quantum electrides.

Research Details

– Electrides are ionic compounds where the anions are electrons, making them promising for chemical synthesis and electronics.
– First-principles density functional theory calculations are coupled to a materials database search to analyze key materials’ properties and to investigate their detailed band structures.
– The new class of 1D electrides (Cs3O and Ba3N) is the first electrides with nontrivial band topology presenting band inversion and topologically protected quantum states.
 
C. Park, S. W. Kim, and M. Yoon, "First-principles prediction of new electrides with nontrivial band topology based on one-dimensional building blocks," Phys. Rev. Lett. 120 (2), 026401 (2018).

CNMS Researchers

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