γ-Si3N4在高压下的电子结构和物理性质研究

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γ-Si3N4在高压下的电子结构和物理性质研究

物理学报, 2007, 56(1): 117-122.

DOI: 10.7498/aps.56.117

CSTR: 32037.14.aps.56.117

Electronic structure and physical properties of γ-Si3N4 under high pressure

Acta Phys. Sin., 2007, 56(1): 117-122.

DOI: 10.7498/aps.56.117

CSTR: 32037.14.aps.56.117

摘要
采用基于密度泛函平面波赝势方法(PWP)和广义梯度近似(GGA-PW91)，计算了不同压强下γ-Si3N4的电子结构、光学性质和力学性质.基于计算结果，分析讨论了γ-Si3N4各物理参数随外压力的变化规律.计算表明，γ-Si3N4是一种适合于在高压条件下工作的材料.

关键词:
γ- Si3N4 /

光学性质 /

力学性质 /

高压
Abstract
The pressure-dependent electronic structure and physical properties of γ- Si3N4 have been calculated by means of plane wave pseudo-potential method (PWP) using GGA-PW91. Based on the calculations, we analyzed the influence of pressure on the optical and mechanical properties γ-Si3N4, which indicates that γ-Si3N4 is quite suitable for applications under high pressure.

Keywords:
γ-Si3N4 /

optical property /

mechanical property /

high pressure
作者及机构信息
丁迎春,

徐明,

潘洪哲,

沈益斌,

祝文军,

贺红亮
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