对As,Sb和Bi的高压行为进行比较研究
Ulrich Häussermann1, Karin Söderberg, Rolf Norrestam
1Department of Inorganic Chemistry, Stockholm University, S-10691 Stockholm, Sweden. ulrich@inorg.su.se
Journal of the American Chemical Society
|December 19, 2002
概括
高压显示出,和的复杂结构. 它们的稳定性来自于静电和波段能量之间的平衡,而不是改变的价值状态.
科学领域:
- 凝聚物质物理学 凝聚物质物理学
- 材料科学 材料科学 材料科学
- 计算化学计算化学
背景情况:
- 15组元素 (As,Sb,Bi) 在高压下表现出复杂的结构行为.
- Bi-III结构是一个显著的高压阶段,其特点是不相称的调制.
研究的目的:
- 研究更重的15组元素的高压结构相变.
- 阐明控制高压相稳定的电子和能量因素,特别是Bi-III结构.
主要方法:
- 开始密度函数计算.
- 使用伪电位和平面波基为准确的模拟.
- 采用超细胞近似方法来建模复杂的Bi-III结构.
主要成果:
- 通过使用超级细胞成功复制了宿主-客体结构的实验压力稳定范围.
- 在压力下观察到As,Sb和Bi的电子结构中增加s-d杂交,但在低水平.
- Bi-III结构的稳定性归因于静电和频段能量贡献之间的平衡.
结论:
- 压力诱导的价值态变化不能解释复杂的中间压力结构的出现.
- 在较重的第15组元素中,Bi-III结构的稳定性来自静电和带能量的微妙相互作用.
- 静电和带能组件对于中间压力范围内的结构稳定性同样至关重要.
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