1999 Fiscal Year Final Research Report Summary
Thoretical Study on Electronic Structures and Pressure-Induced Composite Phase Transitions of Solid Oxygen
| Project/Area Number |
09640433
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
固体物性Ⅱ(磁性・金属・低温)
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| Research Institution | Osaka University |
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Principal Investigator |
SUZUKI Naoshi Sch. Engi. Sci., Osaka Univ., Professor, 基礎工学研究科, 教授 (40029559)
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| Co-Investigator(Kenkyū-buntansha) |
MIYAGI Hiroshi Sch. Engi. Sci., Osaka Univ., Assoc. Professor, 基礎工学研究科, 助教授 (10029473)
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| Project Period (FY) |
1997 – 1999
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| Keywords | solid oxygen / molecular phase / FP-LMTO method / electronic band structure / insulator-metal transition / band-overlapping / solid selenium / superconductivity |
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| Research Abstract |
From band structure calculations using full-potential (FP)-LMTO method for molecular phases of oxygen we have obtained the following important results:
1. At ambient pressure the most stable state is the AF state.
2. Pressure-induced insulator-metal transition occurs by band overlapping which closes the indirect energy gap. At the transition volume VィイD2MィエD2=25.98 ÅィイD13ィエD1, the magnetic moment still remains in each molecule.
3. With farther decreasing the volume the magnetic moment disappears and the paramagnetic metallic phase is realized at VィイD2MィエD2=11.36 ÅィイD13ィエD1 which corresponds to the ζ-phase at 116 GPa.
In order to see a possibility that the observed metallization is realized in a monatomic phase of solid oxygen we have performed band calculations of monatomic phases for the volume corresponding to that of the ζ-phase at 116 GPa(VィイD2MィエD2=11.36 ÅィイD13ィエD1). As the crystal structure we have chosen the β-Po type because it is the monatomic structure realized first under high p
… More
ressures in other VI-b elements. The β-Po type structure is rhombohedral and the sc, bcc and fcc structures are realized for special values of c/a of β-Po type structure. We have found that the total energy of β-Po oxygen is higher than that of the molecular ζ(monoclinic) phase obtained for the same volume. Therefore, judging from all the results of our calculations it is strongly suggested that a paramagnetic metallic state is realized in molecular solid oxygen under high pressures higher than about 100 GPa.
We investigated also pressure-induced superconductivity of β-Po Se (60 Gpa < P < 150 Gpa) and of bcc Se (150 Gpa < P) in the frame work of Allen-Dynes formalism. In the bcc phase the superconducting transition temperature TィイD2cィエD2 increases considerably with decreasing pressure, and TィイD2cィエD2 reaches more than 10 K at the transition from bcc to β-Po. The origin of this remarkable increase of TィイD2cィエD2 is mainly attributed to phonon anomaly in the middle of the ГN line. In β-Po phase, on the other hand, TィイD2cィエD2 is almost pressure independent (〜5K) and there is a large jump in TィイD2cィエD2 at the transition from β-Po to bcc. Less
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