...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics >First-principles electronic structure calculations of Ba_5Si_2N_6 with anomalous Si_2N_6 dimeric units
【24h】

First-principles electronic structure calculations of Ba_5Si_2N_6 with anomalous Si_2N_6 dimeric units

机译：Si_2N_6二聚体单元异常的Ba_5Si_2N_6的第一性原理电子结构计算

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

First-principles band structure calculations were performed for the ternary alkaline-earth silicon nitride Ba_5Si_2N_6 using the LSW method. The calculations show that both the (zero-)dimensionality of the (Si_2N_6)~(10-) dimeric units present in this structure and the coordination number of nitrogen by silicon have strong influences on the local electronic structure of these atoms. The interaction between the semicore-level states Ba 5p and N 2s is significant. Finally the compound is calculated to be a semiconductor with an indirect gap of 0.7 eV. The top of the valence band is dominated by the 2p states of the N atoms. The conduction bands are determined by N 3s states hybridized with Ba 6s states.
机译：使用LSW方法对三元碱土金属氮化硅Ba_5Si_2N_6进行了第一性原理带结构计算。计算结果表明，该结构中存在的（Si_2N_6）〜（10-）二聚体的（零）维数和氮与硅的配位数均对这些原子的局部电子结构有很大影响。半核水平状态Ba 5p和N 2s之间的相互作用是显着的。最终，计算出该化合物为间接间隙为0.7 eV的半导体。价带的顶部由N原子的2p状态决定。导带由与Ba 6s状态杂化的N 3s状态决定。

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