从头算
铁磁性
凝聚态物理
从头算量子化学方法
电子结构
材料科学
物理
量子力学
分子
作者
Takeshi Inoshita,Sehoon Jeong,Atsushi Oshiyama,Hideo Hosono
标识
DOI:10.1103/physrevx.4.031023
摘要
Inspired by the recent demonstration that Ca2N 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.8 MoreReceived 9 November 2013DOI:https://doi.org/10.1103/PhysRevX.4.031023This article is available under the terms of the Creative Commons Attribution 3.0 License. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.Published by the American Physical Society
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