...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Physica, B. Condensed Matter >Structural stabilities, electronic, elastic and optical properties of SrTe under pressure: A first-principles study
【24h】

Structural stabilities, electronic, elastic and optical properties of SrTe under pressure: A first-principles study

机译：压力下SrTe的结构稳定性，电子，弹性和光学性质：第一性原理研究

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

The structural, electronic, elastic and optical properties as well as phase transition under pressure of SrTe have been systematically investigated by first-principles pesudopotential calculations. Five possible phases of SrTe have been considered. Our results show that SrTe undergoes a phase transition from NaCl-type (B1) to CsCl-type (B2) structure at 10.9 GPa with a volume collapse of 9.43%, and no further transition is found. We find that SrTe prefer h-MgO instead of wurtzite (B4) structure for its metastable phase because that the ionic compound prefers a high coordination. The elastic moduli, energy band structures, real and imaginary parts of the dielectric functions have been calculated for all considered phases, and we find that a smaller energy gap yields a larger high-frequency dielectric constant. Our calculated results are discussed and compared with the available experimental and theoretical data.
机译：通过第一性原理拟势计算系统地研究了SrTe在压力下的结构，电子，弹性和光学性质以及相变。已经考虑了SrTe的五个可能阶段。我们的结果表明，SrTe在10.9 GPa处经历了从NaCl型（B1）到CsCl型（B2）结构的相变，体积塌陷为9.43％，并且没有发现进一步的转变。我们发现SrTe的亚稳相更喜欢h-MgO而不是纤锌矿（B4）结构，因为离子化合物更喜欢高配位。对于所有考虑的相位，已经计算出介电函数的弹性模量，能带结构，实部和虚部，并且我们发现较小的能隙会产生较大的高频介电常数。我们对计算结果进行了讨论，并与可用的实验和理论数据进行了比较。

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