Surface electron states on the quasi-two-dimensional excess-electron compounds Ca2N and Y2C

Article

关键词: LOCALIZED WANNIER FUNCTIONS;    TOTAL-ENERGY CALCULATIONS;    AUGMENTED-WAVE METHOD;    2-DIMENSIONAL ELECTRIDE;    DICALCIUM NITRIDE;    SINGLE-CRYSTAL;    BASIS-SET;    ANIONS;    EFFICIENCY;    GAS;   

DOI  :  10.1103/PhysRevB.95.165430

来源: SCIE

【 摘 要 】

Compounds having excess electrons from the formal valence viewpoint (electrides) are a newclass of materials, which often take low-dimensional structures. We studied the (001) surface electronic structures of quasi-twodimensional 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.

【 授权许可】

Free