Theoretical Study of Structures of Solid Oxygen under High Pressure.
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概要
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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<FONT SIZE="-1"><SUB>2</SUB></FONT> pair potentials calculated by the <I>ab initio</I> 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.
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