Theoretical Study of Structures of Solid Oxygen under High Pressure
Theoretical Study of Structures of Solid Oxygen under High Pressure
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高压固氧结构的理论研究
DOI：
10.1143/jpsj.71.377
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发表时间：
2002
影响因子：
1.7
通讯作者：
K. Makoshi
中科院分区：
文献类型：
--
作者：
K. Nozawa;N. Shima;K. Makoshi
在没有经验参数的情况下，研究了高压下固体氧的结构，压力高达6 GPa。晶体的电势由从头算方法计算的O2对电势的叠加描述。利用该势能面实现了结构优化。在6 GPa以下，单斜结构稳定，没有发现单斜-正交结构的转变，晶格常数的压力依赖性与最近的X射线衍射实验结果一致。
The structure of solid oxygen under high pressure is studied up to 6 GPa with no empirical parameters. The potential of the crystal is described by superposition of O 2 pair potentials calculated by the ab initio method. Structural optimization is achieved with this potential energy surface. The monoclinic structure is stable up to 6 GPa and a monoclinic-orthorhombic structural transition is not found. The pressure dependence of lattice constants agrees with the result of recent X-ray diffraction experiments.