書誌事項
- 公開日
- 2008-02-01
- DOI
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- 10.2138/am.2008.2627
- 公開者
- Mineralogical Society of America
この論文をさがす
説明
abs TR ac T We have performed first-principles calculations to investigate the behavior of the hydrogen bond in δ-AlOOH under pressure. The highest OH-stretching A and B 2 mode frequencies decrease under pressure leading to hydrogen bond symmetrization. After hydrogen bond symmetrization, the cor responding frequencies gradually increase. This softening and subsequent hardening of the OH bonds is a good spectroscopic indicator of hydrogen bond symmetrization and is observed in our GGA static calculations at ~30 GPa without considering tunneling effects. We have also carried out calculations of Raman peak intensities in several supercells with various hydrogen orderings to investigate the potential effect of H-disorder on the Raman spectrum of δ-AlOOH. Our results suggest that the four broad Raman bands observed experimentally in the range of OH-stretching mode frequencies could originate in H-disorder in this phase.
収録刊行物
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- American Mineralogist
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American Mineralogist 93 (2-3), 477-482, 2008-02-01
Mineralogical Society of America