空位点缺陷对金刚石在高压下的电子结构和光学性质的影响

何林 尹君

何林, 尹君. 空位点缺陷对金刚石在高压下的电子结构和光学性质的影响[J]. 高压物理学报, 2013, 27(6): 802-806. doi: 10.11858/gywlxb.2013.06.002
引用本文: 何林, 尹君. 空位点缺陷对金刚石在高压下的电子结构和光学性质的影响[J]. 高压物理学报, 2013, 27(6): 802-806. doi: 10.11858/gywlxb.2013.06.002
HE Lin, YIN Jun. Effects of the Vacancy Point-Defect on Electronic Structure and Optical Properties of Diamond under High Pressure[J]. Chinese Journal of High Pressure Physics, 2013, 27(6): 802-806. doi: 10.11858/gywlxb.2013.06.002
Citation: HE Lin, YIN Jun. Effects of the Vacancy Point-Defect on Electronic Structure and Optical Properties of Diamond under High Pressure[J]. Chinese Journal of High Pressure Physics, 2013, 27(6): 802-806. doi: 10.11858/gywlxb.2013.06.002

空位点缺陷对金刚石在高压下的电子结构和光学性质的影响

doi: 10.11858/gywlxb.2013.06.002
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    何林 E-mail:linhe63@163.com

Effects of the Vacancy Point-Defect on Electronic Structure and Optical Properties of Diamond under High Pressure

  • 摘要: 基于密度泛函理论框架下的平面波超软赝势方法,分别计算了255 GPa压力下金刚石理想晶体以及含空位点缺陷晶体时的电子结构和光学性质。结果表明,在255 GPa的冲击压力下,冲击诱导的空位点缺陷的存在使得在金刚石的能隙中出现了缺陷电子态;在可见光区390~570 nm范围内产生了一定的光吸收,金刚石在该波段的光学透明性降低,但在可见光区的高波段金刚石却仍保持透明(其吸收系数仍为零);空位点缺陷的存在对反射谱和能量损失谱的影响相似,谱主峰均向短波方向微移,且峰值强度都略有降低。

     

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出版历程
  • 收稿日期:  2012-01-17
  • 修回日期:  2012-03-19
  • 发布日期:  2013-12-15

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