First-principles study on solid iodine under high pressure 高圧下の固体ヨウ素の第一原理的研究

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Author

    • 山口, 健志 ヤマグチ, ケンジ

Bibliographic Information

Title

First-principles study on solid iodine under high pressure

Other Title

高圧下の固体ヨウ素の第一原理的研究

Author

山口, 健志

Author(Another name)

ヤマグチ, ケンジ

University

大阪大学

Types of degree

博士 (理学)

Grant ID

甲第6053号

Degree year

1997-03-25

Note and Description

博士論文

Table of Contents

  1. Contents / p4 (0005.jp2)
  2. Abstract / p1 (0003.jp2)
  3. Acknowledgment / p3 (0004.jp2)
  4. 1 Introduction / p6 (0006.jp2)
  5. 1.1 Previous experimental works / p6 (0006.jp2)
  6. 1.2 Previous theoretical works / p14 (0010.jp2)
  7. 1.3 Purpose of this thesis / p16 (0011.jp2)
  8. 2 Method of Calculation / p18 (0012.jp2)
  9. 2.1 LMTO / p18 (0012.jp2)
  10. 2.2 Hamiltonian and overlap matrix / p20 (0013.jp2)
  11. 2.3 Density and potential / p20 (0013.jp2)
  12. 2.4 Total energy / p23 (0014.jp2)
  13. 2.5 Computational details / p23 (0014.jp2)
  14. 3 Pressure-Induced Molecular Dissociation / p38 (0022.jp2)
  15. 3.1 Hierarchy of crystal structures / p38 (0022.jp2)
  16. 3.2 Instability of FCO / p44 (0025.jp2)
  17. 3.3 Phenomenological model / p45 (0025.jp2)
  18. 3.4 Dimerization from FCO / p49 (0027.jp2)
  19. 3.5 Conclusion of Chap.3 / p62 (0034.jp2)
  20. 4 Pressure Effects on Vibron and Libron / p63 (0034.jp2)
  21. 4.1 Method / p63 (0034.jp2)
  22. 4.2 Results / p63 (0034.jp2)
  23. 4.3 Discussions / p75 (0040.jp2)
  24. 4.4 Conclusion of Chap.4 / p78 (0042.jp2)
  25. 5 Mössbauer Effects of Solid Iodine Under Pressure / p79 (0042.jp2)
  26. 5.1 Results for molecular phase / p79 (0042.jp2)
  27. 5.2 Results for monatomic phase / p80 (0043.jp2)
  28. 5.3 Discussions / p92 (0049.jp2)
  29. 5.4 Conclusion of Chap.5 / p95 (0050.jp2)
  30. 6 Conclusion / p96 (0051.jp2)
  31. APPENDIXES / p98 (0052.jp2)
  32. A Bond Charge Model / p98 (0052.jp2)
  33. A.I Ґ-point,at k=0 / p100 (0053.jp2)
  34. A.2 △-direction,at k=(π/2a₀,π/2a₀,0) / p101 (0053.jp2)
  35. B Electric Field Gradients / p105 (0055.jp2)
  36. B.1 Theory / p105 (0055.jp2)
  37. B.2 Simple estimation of EFG for p electron system / p106 (0056.jp2)
  38. REFERENCES / p108 (0057.jp2)
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Codes

  • NII Article ID (NAID)
    500000150015
  • NII Author ID (NRID)
    • 8000001060870
  • DOI(NDL)
  • Text Lang
    • eng
  • NDLBibID
    • 000000314329
  • Source
    • Institutional Repository
    • NDL ONLINE
    • NDL Digital Collections

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