Physical Review X (Aug 2014)

Exploration for Two-Dimensional Electrides via Database Screening and Ab Initio Calculation

  • Takeshi Inoshita,
  • Sehoon Jeong,
  • Noriaki Hamada,
  • Hideo Hosono

DOI
https://doi.org/10.1103/PhysRevX.4.031023
Journal volume & issue
Vol. 4, no. 3
p. 031023

Abstract

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Inspired by the recent demonstration that Ca_{2}N is a two-dimensional electride in which electrons near the Fermi level float between ionic layers, we have conducted a systematic search for 2D electrides by an approach combining crystal structure databases and ab initio electronic structure calculations. Starting from a set of working hypotheses, we have identified six 2D metallic electrides, of which one is nonmagnetic and five are nearly ferromagnetic ferrimagnets with a distinct spin texture. The latter five materials are the first magnetic electrides reported at ambient pressure.