Exploration for Two-Dimensional Electrides via Database Screening and<i>Ab Initio</i>Calculation
書誌事項
- 公開日
- 2014-08-04
- 権利情報
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- http://creativecommons.org/licenses/by/3.0/
- DOI
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- 10.1103/physrevx.4.031023
- 公開者
- American Physical Society (APS)
説明
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.
収録刊行物
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- Physical Review X
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Physical Review X 4 (3), 031023-, 2014-08-04
American Physical Society (APS)