期刊
PHYSICAL REVIEW LETTERS
卷 109, 期 7, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.109.075501
关键词
-
资金
- EPSRC [CAF EP/G004072/1]
- Marie Curie IEF Project [FP7-PEOPLE-2009-IEF-252586]
We synthesized and solved an unexpectedly complex crystal structure of CaB6 under high pressures (up to 44 GPa) and temperatures. The only known crystal structure in the large family of metal hexaborides, a simple cubic cP7 type discovered over 80 years ago, is shown here to transform into a tetragonal tI56 configuration comprised of unfamiliar 24-atom boron units. The interpretation of the convoluted x-ray diffraction pattern was accomplished with an ab initio evolutionary search which identified the tI56 structure (28 atoms per primitive unit cell) without any parameter input. The exotic CaB6 phase was successfully quenched down to ambient pressure.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据