在土金属亚化物中的压力稳定半导体
Yunwei Zhang1,2,3, Weikang Wu3, Yanchao Wang1
1State Key Lab of Superhard Materials, College of Physics, Jilin University , Changchun 130012, China.
Journal of the American Chemical Society
|September 13, 2017
概括
通过改变化学结合,高压将导电体材料转化为半导体. 这项研究揭示了具有独特电子封闭性质的土亚化物的新高压相.
科学领域:
- 材料科学
- 固态物理
- 量子化学
背景情况:
- 高压会显著改变材料的特性,使新的化学结合和结构成为可能.
- 电化物是电离物质,其特点是电子被限制在间隙中,具有独特的电子性质.
研究的目的:
- 研究从导电土亚化物中压力诱导的半导体的形成.
- 确定新的高压电极相,并了解推动金属到半导体过渡的机制.
主要方法:
- 为了预测高压阶段, 采用了第一原理的群体结构搜索.
- 用模拟的X射线衍射模式来验证对实验数据的预测结构.
主要成果:
- 在高压下确定了Ca2N (四边形I4̅2d) 和Sr2N,Ba2N (单临床Cc) 的新半导体相.
- 这些高压相具有配对电子的原子大小腔,与环境导电体结构不同.
- 模拟的X射线衍射模式与实验数据非常一致,验证了预测的结构.
结论:
- 在土亚化物中,压缩会诱导金属向半导体的转变,形成新的半导体电极.
- 这种转变归因于压力诱导的p-d杂交和带填充.
- 这项工作展示了电极材料中独特的压力诱导相变和电子封闭拓变化.
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