Computational Design of Flexible Electride with Nontrivial Band Topology

Abstract

Electrides, with their excess electrons distributed in crystal cavities playing the role of anions, exhibit a variety of unique electronic and magnetic properties. In this work, we employ the first-principles crystal structure prediction to identify a new prototype of A3B electride in which both interlayer spacings and intralayer vacancies provide channels to accommodate the excess electrons in the crystal. This A3B type of structure is calculated to be thermodynamically stable for two alkaline metals oxides (Rb3O and K3O). Remarkably, the unique feature of multiple types of cavities makes the spatial arrangement of anionic electrons highly flexible via elastic strain engineering and chemical substitution, in contrast to the previously reported electrides characterized by a single topology of interstitial electrons. More importantly, our first-principles calculations reveal that Rb3O is a topological Dirac nodal line semimetal, which is induced by the band inversion at the general electronic k momentums in the Brillouin zone associated with the intersitial electric charges. The discovery of flexible electride in combining with topological electronic properties opens an avenue for electride design and shows great promises in electronic device applications