中国物理B ›› 2019, Vol. 28 ›› Issue (10): 106201-106201.doi: 10.1088/1674-1056/ab3f95

所属专题: TOPICAL REVIEW — CALYPSO structure prediction methodology and its applications to materials discovery

• SPECIAL TOPIC—Recent advances in thermoelectric materials and devices • 上一篇    下一篇

High-pressure electrides: From design to synthesis

Biao Wan(万彪), Jingwu Zhang(张静武), Lailei Wu(吴来磊), Huiyang Gou(缑慧阳)   

  1. 1 Key Laboratory of Metastable Materials Science and Technology, College of Material Science and Engineering, Yanshan University, Qinhuangdao 066004, China;
    2 Center for High Pressure Science and Technology Advanced Research, Beijing 100094, China
  • 收稿日期:2019-06-12 修回日期:2019-07-06 出版日期:2019-10-05 发布日期:2019-10-05
  • 通讯作者: Huiyang Gou E-mail:huiyang.gou@hpstar.ac.cn

High-pressure electrides: From design to synthesis

Biao Wan(万彪)1,2, Jingwu Zhang(张静武)1, Lailei Wu(吴来磊)1, Huiyang Gou(缑慧阳)2   

  1. 1 Key Laboratory of Metastable Materials Science and Technology, College of Material Science and Engineering, Yanshan University, Qinhuangdao 066004, China;
    2 Center for High Pressure Science and Technology Advanced Research, Beijing 100094, China
  • Received:2019-06-12 Revised:2019-07-06 Online:2019-10-05 Published:2019-10-05
  • Contact: Huiyang Gou E-mail:huiyang.gou@hpstar.ac.cn

摘要: Electrides are unique ionic compounds that electrons serve as the anions. Many electrides with fascinating physical and chemical properties have been discovered at ambient condition. Under pressure, electrides are also revealed to be ubiquitous crystal morphology, enriching the geometrical topologies and electronic properties of electrides. In this Review, we overview the formation mechanism of high-pressure electrides (HPEs) and outline a scheme for exploring new HPEs from pre-design, CALYPSO assisted structural searches, indicators for electrides, to experimental synthesis. Moreover, the evolution of electronic dimensionality under compression is also discussed to better understand the dimensional distribution of anionic electrons in HPEs.

关键词: electrides, high pressure, CALYPSO, structural search

Abstract: Electrides are unique ionic compounds that electrons serve as the anions. Many electrides with fascinating physical and chemical properties have been discovered at ambient condition. Under pressure, electrides are also revealed to be ubiquitous crystal morphology, enriching the geometrical topologies and electronic properties of electrides. In this Review, we overview the formation mechanism of high-pressure electrides (HPEs) and outline a scheme for exploring new HPEs from pre-design, CALYPSO assisted structural searches, indicators for electrides, to experimental synthesis. Moreover, the evolution of electronic dimensionality under compression is also discussed to better understand the dimensional distribution of anionic electrons in HPEs.

Key words: electrides, high pressure, CALYPSO, structural search

中图分类号:  (High-pressure effects in solids and liquids)

  • 62.50.-p
61.50.Ks (Crystallographic aspects of phase transformations; pressure effects)