Electronic and Lattice Properties of MgB_2 and Related Phases under Various Compression Conditions

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概要

• 論文の詳細を見る

• We calculated the electronic and lattice properties of MgB_2 (WB_2-type structure). MgB (WC-type structure) and Mg_2B_2 (Wurtzite-type structure) under hydrostatic and anisotropic (c-axis and a,b-axis) compressions. The lattice properties were optimized automatically by the first-principles molecular dynamics (FPMD) method. The most stable structure is MgB_2(AlB_2) over a wide range of compression. There is no lattice anomaly for any phase under various compression conditions. The Mg_2B_2(Wurtzite) phase transforms to a hexagonal-BN (h-BN) type structure (P6_3/mmc) under c-axis compression.

• 社団法人日本物理学会の論文
• 2003-11-15

著者

• Arai Masazumi

  Kyushu University

• Yamamoto Keiichi

  Department Of Electronics Faculty Of Engineering Kobe University

• ARAI Masao

  Computational Materials Science Center, National Institute for Materials Science, Tsukuba

• Kobayashi K

  Department Of Material Science Graduate School Of Science Osaka City University

• Arai M

  Computational Materials Science Center National Institute For Materials Science

• Arai Masao

  Computational Materials Science Center (cmsc) National Institute Of Materials Science (nims)

• Yamamoto Kazuo

  東北大学 生命科研究

• Katoh Kenichi

  Department Of Physics Faculty Of Science Tohoku University

• KONDO Kenjiro

  National Laboratory for High Energy Physics

• Katoh K

  National Defense Acad. Kanagawa

• Kobayashi K

  College Of Pharmacy Nihon University

• Kirita Keizo

  Venture Business Laboratory Kobe University:graduate School Of Science And Technology Kobe Universit

• Arai Masatoshi

  Physics Department Tohoku University:argonne National Loboratory

• Yamamoto Kazuo

  大阪府立大学 生命環境科学部先端病態解析学

• Yamamoto K

  Harima Institute Riken (the Institute Of Physical And Chemical Research):graduate School Of Engineer

• KOBAYASHI Kazuaki

  Computational Materials Science Center, National Institute for Materials Science

• YAMAMOTO Kazuo

  Kanagawa Institute of Technology

• YAMAMOTO Kazuo

  Computational Materials Science Center, National Institute for Materials Science, Kanagawa Institute

• Kobayashi K

  Department Of Electrical Engineering And Information Systems The University Of Tokyo

• Miyazaki A

  Department Of Applied Physics Faculty Of Science Science University Of Tokyo

• Yamamoto K

  Kanagawa Institute Of Technology

• Kobayashi Kei-ichiro

  Mitsubishi Electric Corporation Materials And Electric Devices Laboratory

• Kobayashi Koichi

  Department Of Basic Sciences Ishinomaki Senshu University

• Kobayashi Kazuaki

  Computational Materials Science Center National Institute For Materials Science

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