Theoretical Study of Geometries and Electronic Structures of Solid Oxygen under High Pressures

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概要

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• We haxxe theoretically sttrdied the geouaaetries and electronic structtrres of' solid oxygetu trnderhigh presstrres. The calculations w'ere perf'ortaaed by trsitag a first-prinaciples ut?ethod b;rsed on tlaedensity-ftrtactional theory cotaabined xvitla a scissors nnethod to correct the energ,5x gap appropr'uately. XN7e f'otrnd tluat tlae taaolectrlar dissociatiota does not occtrr at tlte tnetallizationa presstrre.Furtherrnore, wve fotmnd tlaat spin polsrriz?ttion is largely decreased by tlae applic?rtiora of' presstrreatad almost disappears at the tauetstlliz?rtion presstrre.

• 社団法人日本物理学会の論文
• 1999-08-15

著者

• SUZUKI Shugo

  Institute of Materials Science, University of Tsukuba

• NAKAO Kenji

  Institute of Materials Science, University of Tsukuba

• Suzuki Shugo

  Institute Of Materials Science University Of Tsukuba

• Nakao K

  Univ. Tsukuba Ibaraki Jpn

• Suzuki S

  Institute Of Materials Science University Of Tsukyuba

• KUSUSE Kazunari

  Institute of Materials Science,University of Tsukyuba

• HORI Yuzo

  Institute of Materials Science,University of Tsukyuba

• Kususe Kazunari

  Institute Of Materials Science University Of Tsukyuba

• Hori Y

  Institute Of Materials Science University Of Tsukyuba

• Nakao Kenji

  Institute Of Materials Science University Of Tsukiba

• Nakao Kenji

  Institute Of Materials Science Uneversity If Tsukuba

• Suzuki Shugo

  Institute of Material Science, University of Tsukuba, Tsukuba, Ibaraki 305-8577, Japan

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