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Volumn 48, Issue 13, 2009, Pages 5779-5789

Electronic structure and spin exchange interactions in Na2V 3O7: A vanadium(IV) oxide nanotubular phase

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EID: 67649859147     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic900105u     Document Type: Article
Times cited : (6)

References (75)
  • 10
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    • Martin, T, Montambaux, G, Tran Than Van, J, Eds, Editions Frontieres; Gif-sur-Yvette
    • (a) Schulz, H. J. In Correlated Fermions and Transport in Mesoscopic Systems; Martin, T., Montambaux, G., Tran Than Van, J., Eds.; Editions Frontieres; Gif-sur-Yvette, 1996;p 81.
    • (1996) Correlated Fermions and Transport in Mesoscopic Systems , pp. 81
    • Schulz, H.J.1
  • 56
    • 67649886907 scopus 로고    scopus 로고
    • http://www.uam.es/sicsta/
  • 57
    • 20544448998 scopus 로고    scopus 로고
    • For a review on applications of the SIESTA approach in materials science see;
    • For a review on applications of the SIESTA approach in materials science see; Sanchez-Portal, D.; Ordejon, P.; Canadell, E. Struct. Bonding (Berlin) 2004, 113, 103.
    • (2004) Struct. Bonding (Berlin) , vol.113 , pp. 103
    • Sanchez-Portal, D.1    Ordejon, P.2    Canadell, E.3
  • 68
    • 61449104920 scopus 로고    scopus 로고
    • The so-called dimer approximation, as used here, was proposed in reference 56. After completion of our work, a comparative study of different ways to approximate the magnetic coupling constants has appeared (Bencini, A.; Totti, F., J. Chem. Theory Comput. 2009, 5, 144.) where this kind of approximation has been termed the doped cluster approach. All along our study we keep the original dimer approximation label to refer to it. Note that some care is needed when choosing the appropriate diamagnetic ions used to substitute the paramagnetic ones (for instance, orbital extension, etc.).
    • The so-called dimer approximation, as used here, was proposed in reference 56. After completion of our work, a comparative study of different ways to approximate the magnetic coupling constants has appeared (Bencini, A.; Totti, F., J. Chem. Theory Comput. 2009, 5, 144.) where this kind of approximation has been termed the doped cluster approach. All along our study we keep the original dimer approximation label to refer to it. Note that some care is needed when choosing the appropriate diamagnetic ions used to substitute the paramagnetic ones (for instance, orbital extension, etc.).
  • 71
    • 67649850325 scopus 로고    scopus 로고
    • Note that we arc using periodic boundary conditions and a unit cell with sixty atoms V18O42, i.e, two rings. This means that when calculating interactions as for instance JB5 associated with V3 and VI within the unit cell, the calculated constant includes also the coupling of V3 within the cell and the periodic copies of V1 outside the cell. To separate these added contributions larger unit cells should be used. However, these additional contributions are very small and have practically no influence on the results. Also note that interactions like those associated with one atom of the V18O42unit cell and those which are equivalent by translation are not taken into account except if using larger unit cells. Again, these interactions are very small and practically do not affect the results
    • 42unit cell and those which are equivalent by translation are not taken into account except if using larger unit cells. Again, these interactions are very small and practically do not affect the results.
  • 75
    • 67649884477 scopus 로고    scopus 로고
    • The collinear spin ground state for this system is a combination of two equivalent lowest-energy eollinear spin configurations; that sketched in figure 5 and the equivalent one in which the values of the ms for each V(IV) center are inverted
    • s for each V(IV) center are inverted.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.