Document Type

Article

Publication Date

2-8-2019

Publication Title

Physical Review B

Publisher

American Physical Society

Volume

99

Issue

6

First page number:

1

Last page number:

10

Abstract

A high-throughput screening based on first-principles calculations was performed to search for new ternary inorganic electrides. From the available materials database, we identified three new thermodynamically stable materials (Li12Mg3Si4, NaBa2O, and Ca5Ga2N4) as potential electrides made by main group elements, in addition to the well known mayenite based electride (C12A7:e−). Different from those conventional inorganic electrides in which the excess electrons play only the role of anions, the three new materials, resembling the electrides found in simple metals under high pressure, possess mixed ionic and metallic bonding. The interplay between two competing mechanisms, together with the different crystal packing motifs, gives rise to a variety of geometries in anionic electrons and rich physical phenomena such as ferromagnetism, superconductivity, and metal-insulator transition. Our finding here bridges the gap between electrides found at ambient and high-pressure conditions.

Keywords

High-pressure electrides; 2-dimensional electride; Superconductivity; Perdictio; Transition

Disciplines

Physics

File Format

PDF

File Size

7.259 KB

Language

English

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