元素的离子高压形式.
Artem R Oganov1, Jiuhua Chen, Carlo Gatti
1Laboratory of Crystallography, Department of Materials, ETH Zurich, Wolfgang-Pauli-Str. 10, CH-8093 Zurich, Switzerland. artem.oganov@sunysb.edu
Nature
|February 3, 2009
概括
高压实验揭示了一个新的,部分离子相稳定到89 GPa. 这种复杂的结构,可以在环境条件下火,具有独特的电子和光学特性.
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
- 固态化学 固态化学
背景情况:
- 由于位于金属和绝缘体之间,具有复杂的化学行为.
- 它的结构稳定性,即使在环境条件下,仍然不完全理解.
- 以前的研究发现了许多多态,但对稳定阶段缺乏清晰度.
研究的目的:
- 为了研究高压下的结构稳定性.
- 探索新相的存在和特性.
- 描述高压的电子和结构特征.
主要方法:
- 高压实验技术. 高压实验技术.
- Ab initio进化的晶体结构预测算法.
- 分析电子带结构,红外吸收和介电常数.
主要成果:
- 发现了一种部分离子高压相.
- 这个阶段在19到89GPa之间是稳定的,并且可以根据环境条件灭.
- 新的结构 (空间组Pnnm) 具有icosahedral B(12) 集群和B(2) 对在一个NaCl类型的安排.
结论:
- 发现的高压相表现出独特的离子性,影响其电子和光学性能.
- 这种离子性来自于B(12) 星团和B(2) 对之间的电荷转移.
- 这些发现有助于更深入地了解的复杂相位图和特性.
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