Surface electron states on the quasi-two-dimensional excess-electron compounds Ca2 N and Y2 C

Takeshi Inoshita, Seiji Takemoto, Tomofumi Tada, Hideo Hosono

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11 Citations (Scopus)

Abstract

Compounds having excess electrons from the formal valence viewpoint (electrides) are a new class of materials, which often take low-dimensional structures. We studied the (001) surface electronic structures of quasi-two-dimensional electrides Ca2N and Y2C by density functional theory using a slab model. Both materials were found to have a clean surface state well separated in energy from the bulk states. Furthermore, this state virtually floats above the surface and may be considered to be a hallmark of two-dimensional electrides. For Ca2N, a tight-binding model in the Wannier representation was derived and analyzed, from which we concluded that the surface state, described by extra-surface s-like orbitals, is a Tamm state originating from an abrupt increase in potential energy at the surface.

Original languageEnglish
Article number165430
JournalPhysical Review B
Volume95
Issue number16
DOIs
Publication statusPublished - Apr 19 2017
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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