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Volumn 70, Issue 13, 2004, Pages

Noncollinear magnetism in liquid oxygen: A first-principles molecular dynamics study

Author keywords

[No Author keywords available]

Indexed keywords

OXYGEN;

EID: 42749106370     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.70.134402     Document Type: Article
Times cited : (30)

References (59)
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    • Recently, the dimerization of oxygen has extensively been studied, mainly in the gaseous phase. See the following references and those cited therein: L. Biennier, D. Romanini, A. Kachanov, A. Campargue, B. Bussery-Honvault, and R. Bacis, J. Chem. Phys. 112, 6309 (2000); V. Aquilanti, D. Ascenzi, M. Bartolomei, D. Cappelletti, S. Cavalli, M. D. C. Vitores, and F. Pirani, Phys. Rev. Lett. 82, 69 (1999).
    • (2000) J. Chem. Phys. , vol.112 , pp. 6309
    • Biennier, L.1    Romanini, D.2    Kachanov, A.3    Campargue, A.4    Bussery-Honvault, B.5    Bacis, R.6
  • 17
    • 0003012347 scopus 로고    scopus 로고
    • Recently, the dimerization of oxygen has extensively been studied, mainly in the gaseous phase. See the following references and those cited therein: L. Biennier, D. Romanini, A. Kachanov, A. Campargue, B. Bussery-Honvault, and R. Bacis, J. Chem. Phys. 112, 6309 (2000); V. Aquilanti, D. Ascenzi, M. Bartolomei, D. Cappelletti, S. Cavalli, M. D. C. Vitores, and F. Pirani, Phys. Rev. Lett. 82, 69 (1999).
    • (1999) Phys. Rev. Lett. , vol.82 , pp. 69
    • Aquilanti, V.1    Ascenzi, D.2    Bartolomei, M.3    Cappelletti, D.4    Cavalli, S.5    Vitores, M.D.C.6    Pirani, F.7
  • 19
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    • C. A. Long and G. E. Ewing, Chem. Phys. Lett. 9, 225 (1971); C. A. Long and G. E. Ewing, J. Chem. Phys. 58, 4824 (1973).
    • (1971) Chem. Phys. Lett. , vol.9 , pp. 225
    • Long, C.A.1    Ewing, G.E.2
  • 20
    • 2942687476 scopus 로고
    • C. A. Long and G. E. Ewing, Chem. Phys. Lett. 9, 225 (1971); C. A. Long and G. E. Ewing, J. Chem. Phys. 58, 4824 (1973).
    • (1973) J. Chem. Phys. , vol.58 , pp. 4824
    • Long, C.A.1    Ewing, G.E.2
  • 44
    • 10944240613 scopus 로고    scopus 로고
    • note
    • 12=1/2m(r) ∇ θ(r) + 1/2m(r)sin θ(r) ∇ φ(r), were not considered in the present formulation of the exchange-correlation functional.
  • 47
    • 84943502952 scopus 로고
    • S. Nosé, Mol. Phys. 52, 255 (1984); W. G. Hoover, Phys. Rev. A 31, 1695 (1985).
    • (1984) Mol. Phys. , vol.52 , pp. 255
    • Nosé, S.1
  • 48
    • 0001538909 scopus 로고
    • S. Nosé, Mol. Phys. 52, 255 (1984); W. G. Hoover, Phys. Rev. A 31, 1695 (1985).
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    • Hoover, W.G.1
  • 50
    • 10944260379 scopus 로고    scopus 로고
    • note
    • Since our scheme neglects spin-orbit coupling, the orientation of the spin system remains unspecified by an undetermined global rotation. The indetermination in this rotation does not affect our results, except for the representation of the magnetization in Cartesian components in Figs. 4(a)-4(c). Furthermore, note that this condition restricts our investigation to relative orientations of local magnetizations at equal times.
  • 54
    • 10944234219 scopus 로고    scopus 로고
    • A video animation of our simulation is shown at http://cphys.s.kanazawa- u.ac.jp/~oda/o2.html.
  • 56
    • 10944229479 scopus 로고    scopus 로고
    • note
    • 5 configurations were used to estimate 1(Q). The acceptance ratio in the Metropolis algorithm varied between 30% and 50%, depending on temperature. An increase by a factor of 10 in the number of Monte Carlo steps led to a 0.1% variation of I(0) at 54 K.


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