• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Physica, B. Condensed Matter >The predicted structural and electronic properties of HfB_2 under high pressure: First-principles calculations
【24h】

The predicted structural and electronic properties of HfB_2 under high pressure: First-principles calculations

机译：高压下HfB_2的预测结构和电子性质：第一性原理计算

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

A systematic theoretical study is presented for the structural and electronic properties of HfB_2 with AlB_2 structure under pressure ranging from 0 to 240 GPa in the framework of density functional theory. The results at zero pressure are in good agreement with the available theoretical and experimental values. The pressure dependence of structural property shows that the effect of pressure is little on the structure of HfB_2. The density of states (DOS) of HfB_2 versus pressure is also successfully calculated. We find high pressure greatly changes the profile of the DOS, but it hardly changes the DOS value at Fermi level. Meanwhile, the Mulliken population analyses are investigated. It is suggested that as the pressure increases, a number of charge transfer from Hf to B atoms.
机译：在密度泛函理论的框架下，针对AlB_2结构的HfB_2的结构和电子性质，在0〜240 GPa的压力下进行了系统的理论研究。零压力下的结果与可用的理论和实验值高度吻合。压力对结构性能的依赖性表明，压力对HfB_2结构的影响很小。还成功地计算出HfB_2的状态密度（DOS）与压力的关系。我们发现高压极大地改变了DOS的轮廓，但几乎没有改变费米级的DOS值。同时，对Mulliken人口分析进行了调查。建议随着压力的增加，许多电荷从Hf转移到B原子。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
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