...
  • 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 stability and optical properties of AlN explored by ab initio calculations
【24h】

Structural stability and optical properties of AlN explored by ab initio calculations

机译：从头算计算探讨AlN的结构稳定性和光学性质

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

Pressure-induced structural phase transformations, electronic and optical properties of AlN are investigated by first-principles method based on the plane-wave basis set. The wurtzite (B4), zincblende (B3), rocksalt (B1), b-beta- Sn, NiAs, anti-NiAs, cinnabar, and simple cubic with 16-atom basis (SC16) phases of AlN have been considered. The calculations demonstrate that there exists a phase transition from B4 structure to B1 phase at the transition pressure of 12.7 GPa. Analysis of band structures suggests that the B4-AlN has a direct gap of 4.13 eV, while B1 phase become indirect under high pressure. The mechanism of these changes of band structures is analyzed. The positive pressure derivative of band gap energies for B1 phase might be due to the absence of d occupations in the valence bands. In addition, the imaginary parts of dielectric function for the polarization in the xy plane and average of the imaginary parts of dielectric function over three Cartesian directions were calculated. The origin of the spectral peaks was interpreted based on the electronic structure.
机译：基于平面波基集的第一性原理研究了压力诱导的AlN的结构相变，电学和光学性质。已经考虑了纤锌矿（B4），闪锌矿（B3），岩盐（B1），b-β-Sn，NiAs，抗NiAs，朱砂和具有16原子基AlN的简单立方相。计算表明，在12.7 GPa的转变压力下，存在从B4结构到B1相的转变。能带结构分析表明，B4-AlN的直接间隙为4.13 eV，而B1相在高压下变为间接间隙。分析了这些能带结构变化的机理。 B1相的带隙能量的正压导数可能是由于在价带中没有d占位。另外，计算了在xy平面中极化的介电虚部和在三个笛卡尔方向上的介电虚部的平均值。光谱峰的起源是根据电子结构来解释的。

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