...
【24h】

Amorphous silicon hexaboride at high pressure

机译:Amorphous silicon hexaboride at high pressure

获取原文
获取原文并翻译 | 示例
   

获取外文期刊封面封底 >>

       

摘要

We investigate the pressure-induced structural phase transformation of amorphous silicon hexaboride (a-SiB_6) using a constant pressure first principles approach. a-SiB_6 is found to undergo a gradual phase transformation to a highdensity amorphous phase (HDA) in which the average coordination number of both B and Si atoms is about 6. The HDA phase consists of differently coordinated motifs ranging from 4 to 8. B12 icosahedra are found to persist during compression of a-SiB_6 and the structural modifications primarily occur around Si atoms and in the regions linking pentagonal pyramid-like configurations to each other. Upon pressure release, an amorphous structure, similar to the uncompressed one, is recovered, indicating a reversible amorphous-to-amorphous phase change in a- SiB_6. When the electronic structure is considered, the HDA phase is perceived to have a wider forbidden band gap than the uncompressed one.

著录项

获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号