Theoretical study of structures of solid oxygen under high pressure

被引：15

作者：

Nozawa, K ^{[1
]}

Shima, N

Makoshi, K

机构：

[1] Himeji Inst Technol, Fac Sci, Kamigori, Hyogo 6781297, Japan

[2] Japan Synchrotron Radiat Res Inst, Mikaduki, Hyogo 6795198, Japan

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 2002年 / 71卷 / 02期

关键词：

solid oxygen; phase transition; high pressure; CASSCF;

D O I：

10.1143/JPSJ.71.377

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The structure of solid oxygen under high pressure is studied up to 6GPa 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 6GPa 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.

引用

页码：377 / 380

页数：4

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