Structures and optical properties of solid hydrogen at ultrahigh pressures
We have studied the electronic energy bands for the structures whose primitive cell contains up to four molecules, with full optimization of the structures, based on the GGA and LDA band calculations. Above 250 GPa, the eventual optimal structure obtained by the GGA or the LDA calculation is Cmca, w...
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| Date: | 2003 |
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| Language: | English |
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Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України
2003
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| Series: | Физика низких температур |
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| Cite this: | Structures and optical properties of solid hydrogen at ultrahigh pressures / Hitose Nagara // Физика низких температур. — 2003. — Т. 29, № 9-10. — С. 947-950. — Бібліогр.: 12 назв. — англ. |
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oai:nasplib.isofts.kiev.ua:123456789-1289122025-02-23T17:22:59Z Structures and optical properties of solid hydrogen at ultrahigh pressures Hitose Nagara High-Pressure Studies We have studied the electronic energy bands for the structures whose primitive cell contains up to four molecules, with full optimization of the structures, based on the GGA and LDA band calculations. Above 250 GPa, the eventual optimal structure obtained by the GGA or the LDA calculation is Cmca, which is a layered structure with the molecular bonds lying in planes, and has a metallic band structure with no band gaps. The metallic property of the band structure still remains unchanged even if the molecular bonds in the plane of the Cmca were inclined such that the atoms in the molecule escape from the plane. The electronic bands of the Cmca and those of some other candidate structures are discussed in the light of recent experimental result. Effects of the occupation of electronic states on the predicted optimal structures are also studied. This work is supported by Grant-in-Aid for COE Research (10CE2004) of the Ministry of Education, Culture, Sports, Science and Technology of Japan. 2003 Article Structures and optical properties of solid hydrogen at ultrahigh pressures / Hitose Nagara // Физика низких температур. — 2003. — Т. 29, № 9-10. — С. 947-950. — Бібліогр.: 12 назв. — англ. 0132-6414 PACS: 62.50.+p, 61.50.Ah, 71.30.+h https://nasplib.isofts.kiev.ua/handle/123456789/128912 en Физика низких температур application/pdf Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine |
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DSpace DC |
| language |
English |
| topic |
High-Pressure Studies High-Pressure Studies |
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High-Pressure Studies High-Pressure Studies Hitose Nagara Structures and optical properties of solid hydrogen at ultrahigh pressures Физика низких температур |
| description |
We have studied the electronic energy bands for the structures whose primitive cell contains up to four molecules, with full optimization of the structures, based on the GGA and LDA band calculations. Above 250 GPa, the eventual optimal structure obtained by the GGA or the LDA calculation is Cmca, which is a layered structure with the molecular bonds lying in planes, and has a metallic band structure with no band gaps. The metallic property of the band structure still remains unchanged even if the molecular bonds in the plane of the Cmca were inclined such that the atoms in the molecule escape from the plane. The electronic bands of the Cmca and those of some other candidate structures are discussed in the light of recent experimental result. Effects of the occupation of electronic states on the predicted optimal structures are also studied. |
| format |
Article |
| author |
Hitose Nagara |
| author_facet |
Hitose Nagara |
| author_sort |
Hitose Nagara |
| title |
Structures and optical properties of solid hydrogen at ultrahigh pressures |
| title_short |
Structures and optical properties of solid hydrogen at ultrahigh pressures |
| title_full |
Structures and optical properties of solid hydrogen at ultrahigh pressures |
| title_fullStr |
Structures and optical properties of solid hydrogen at ultrahigh pressures |
| title_full_unstemmed |
Structures and optical properties of solid hydrogen at ultrahigh pressures |
| title_sort |
structures and optical properties of solid hydrogen at ultrahigh pressures |
| publisher |
Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України |
| publishDate |
2003 |
| topic_facet |
High-Pressure Studies |
| citation_txt |
Structures and optical properties of solid hydrogen at ultrahigh pressures / Hitose Nagara // Физика низких температур. — 2003. — Т. 29, № 9-10. — С. 947-950. — Бібліогр.: 12 назв. — англ. |
| series |
Физика низких температур |
| work_keys_str_mv |
AT hitosenagara structuresandopticalpropertiesofsolidhydrogenatultrahighpressures |
| first_indexed |
2025-07-22T04:16:50Z |
| last_indexed |
2025-07-22T04:16:50Z |
| _version_ |
1838319204864884736 |