J. Phys. Soc. Jpn. 68 (1999) pp. 2692-2696  |Next Article|  |Table of Contents|
|Full Text PDF (931K)| |Buy This Article|

Theoretical Study of Geometries and Electronic Structures of Solid Oxygen under High Pressures

Kazunari Kususe, Yuzo Hori, Shugo Suzuki and Kenji Nakao

(Received February 15, 1999)

We have theoretically studied the geometries and electronic structures of solid oxygen under high pressures. The calculations were performed by using a first-principles method based on the density-functional theory combined with a scissors method to correct the energy gap appropriately. We found that the molecular dissociation does not occur at the metallization pressure. Furthermore, we found that spin polarization is largely decreased by the application of pressure and almost disappears at the metallization pressure. ©1999 The Physical Society of Japan

URL: http://jpsj.ipap.jp/link?JPSJ/68/2692/
DOI: 10.1143/JPSJ.68.2692

References | Citing Articles (8)

1. S. Desgreniers, Y. K. Vohra and A. L. Ruoff: J. Phys. Chem. 94 (1984) 1117[CrossRef].
2. Y. Akahama, H. Kawamura, D. Häuserman, M. Hanfland and O. Shimomura: Phys. Rev. Lett. 74 (1995) 4690[APS].
3. M. Otani: Proceedings of the Joint AIRAPT-16 & HPCJ-38 Conference (to be published).
4. S. Serra, G. Chiarotti, S. Scandolo and E. Tosatti: Phys. Rev. Lett. 80 (1998) 5160[APS].
5. K. Shimizu, K. Suhara, M. I. Eremets and K. Amaya: Nature 25 (1998) 767.
6. In general, since the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital of a light molecule is larger than those for isoelectronic heavier molecules, the band gap for the corresponding light molecular crystal is larger than those for the corresponding isoelectronic heavier molecular crystals. The metallization pressure for the light molecular crystal is thus expected to be larger than those for the heavier molecular crystals. Accordingly, the metallization pressure for solid fluorine is thereby expected to be over 200 GPa because even the metallization pressure expected for solid chlorine, a heavier one, is already ∼160 GPa.
7. H. Fujihisa, Y. Fujii, K. Takemura and O. Shimomura: J. Phys. Chem. Solids 56 (1995) 1439[CrossRef].
8. S. Suzuki and K. Nakao: J. Phys. Soc. Jpn. 66 (1997) 3881[JPSJ].
9. P. Hohenberg and W. Kohn: Phys. Rev. B 136 (1964) 864[APS].
10. W. Kohn and L. J. Sham: Phys. Rev. A 140 (1965) 1133[APS].
11. J. P. Perdew and A. Zunger: Phys. Rev. B 23 (1981) 5048[APS].
12. D. M. Ceperley and B. J. Alder: Phys. Rev. Lett. 45 (1980) 566[APS].
13. J. E. Jaffe and A. C. Hess: J. Chem. Phys. 105 (1996) 10983[AIP Scitation].
14. G. A. Baraff and M. Schlüter: Phys. Rev. B 30 (1984) 3460[APS].
15. R. R. Gerhardts, D. Weiss and K. V. Klitzing: Phys. Rev. Lett. 62 (1989) 1173[APS].
16. L.-K. Hua and Y. Wang: Applications of Number Theory to Numerical Analysis (Springer-Verlag, Berlin, 1981).
17. D. J. Chadi and M. L. Cohen: Phys. Rev. B 8 (1973) 5747[APS].
18. C. S. Barret, L. Meyer and J. Wasserman: J. Chem. Phys. 47 (1967) 592[AIP Scitation].
19. G. C. DeFotis: Phys. Rev. B 23 (1981) 4714[APS].
20. D. Schiferl, S. W. Johnson and A. S. Zinn: High Press. Res. 4 (1990) 293.
21. S. W. Johnson, M. Nicol and D. Shiferl: J. Appl. Crystallogr. 26 (1993) 320.
22. M. Nicol and K. Syassen: Phys. Rev. B 28 (1983) 1201[APS].
23. P. W. Anderson: Phys. Rev. 115 (1959) 2[APS].
24. H. J. Jodl, F. Bolduan and H. D. Hochheimer: Phys. Rev. 31 (1985) 7376[APS].