Ab initio molecular dynamics investigation of the structure and the noncollinear magnetism in liquid oxygen: Occurrence of O4 molecular units

Physical Review Letters

Volumn 89, Issue 19, 2002, Pages

  Oda, Tatsuki ^a   Pasquarello, Alfredo ^b,c  

^a KANAZAWA UNIVERSITY   (Japan)

^b EPFL   (Switzerland)

^c INSTITUT ROMAND DE RECHERCHE NUMÉRIQUE EN PHYSIQUE DES MATÉRIAUX IRRMA   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIFERROMAGNETISM; APPROXIMATION THEORY; COMPUTER SIMULATION; ELECTRONIC STRUCTURE; LIQUIDS; MAGNETISM; MAGNETIZATION; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; MOLECULAR STRUCTURE; NEUTRON DIFFRACTION;

AB INITIO MOLECULAR DYNAMICS; ANTIFERROMAGNETIC CORRELATIONS; LIQUID OXYGEN; MAGNETIC STRUCTURE; NONCOLLINEAR MAGNETISM;

OXYGEN;

EID: 0037021319     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.89.197204     Document Type: Article

References (37)

1. L. Nordström and D. J. Singh, Phys. Rev. Lett. 76, 4420 (1996)
2. V. P. Antropov, B. N. Harmon, and A. N. Smirnov, J. Magn. Magn. Mater. 200, 148 (1999)
3. D. M. Bylander and L. Kleinman, Phys. Rev. B 59, 6278 (1999)
4. K. Knöpfle, L. M. Sandratskii, and J. Kübler, Phys. Rev. B 62, 5564 (2000)
5. R. Gebauer et al., Phys. Rev. B 61, 6145 (2000)
6. H. Yamagami, Phys. Rev. B 61, 6246 (2000)
7. D. Hobbs, G. Kresse, and J. Hafner, Phys. Rev. B 62, 11 556 (2000).
8. T. Oda, A. Pasquarello, and R. Car, Phys. Rev. Lett. 80, 3622 (1998).
9. A. Perrier and H. Kamerlingh Onnes, Phys. Comm. Leiden 139c-d, 25 (1914).
10. G. N. Lewis, J. Am. Chem. Soc. 46, 2027 (1924).
11. L. Pauling, The Nature of the Chemical Bond and the Structure of Molecules and Crystals: An Introduction to Modern Structural Chemistry (Cornell University, New York, 1960), p. 353.
12. D. G. Henshaw, Phys. Rev. 119, 22 (1960).
13. J. C. Dore, G. Walford, and D. I. Page, Mol. Phys. 29, 565 (1975)
14. P. A. Egelstaff, D. I. Page, and J. G. Powles, Mol. Phys. 20, 881 (1971).
15. J. H. Clarke, J. C. Dore, and R. N. Sinclair, Mol. Phys. 29, 581 (1975).
16. M. Deraman, J. C. Dore, and J. Schweizer, J. Magn. Magn. Mater. 50, 178 (1985).
17. U. Von Barth and L. Hedin, J. Phys. C 5, 1629 (1972).
18. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
19. CRC Handbook of Chemistry and Physics, edited by Robert C. Weast (CRC Press, Cleveland, 1977), p. F-80.
20. J. P. Perdew et al. Phys. Rev. B 46, 6671 (1992).
21. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
22. A. Pasquarello et al., Phys. Rev. Lett. 69, 1982 (1992)
23. K. Laasonen et al., Phys. Rev. B 47, 10 142 (1993).
24. 2 (2.4 eV).
25. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure: IV. Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979), p. 490.
26. P. E. Blöchl and M. Parrinello, Phys. Rev. B 45, 9413 (1992).
27. This increase results mostly from matrix multiplications involving the wave functions, which are no longer real.
28. S. Nosé. Mol. Phys. 52, 255 (1984)
29. W. G. Hoover, Phys. Rev. A 31, 1695 (1985).
30. Despite its dynamical nature, the diffusion coefficient is generally not severely affected by thermostats [20].
31. H. W. Furumoto and C. H. Shaw, quoted in Science Dense Fluids, edited by H. L. Frisch and Z. W. Salsburg (Academic, New York, 1968), p. 80.
32. L. Biennier et al., J. Chem. Phys. 112, 6309 (2000)
33. V. Aquilanti et al., Phys. Rev. Lett. 82, 69 (1999).
34. W. H. Kleiner, Phys. Rev. 97, 411 (1960).
35. B and T are the Boltzmann constant and the temperature, respectively, we used measured data of χ(T) [3] for T between 54 and 90 K.
36. R. W. Impey, P. A. Madden, and I. R. McDonald, J. Phys. Chem. 87, 5071 (1983).
37. C. A. Long and G. E. Ewing, Chem. Phys. Lett. 9, 225 (1971).