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Volumn 8, Issue 8, 2008, Pages 2144-2149

Theory and application of chain formation in break junctions

Author keywords

[No Author keywords available]

Indexed keywords

SPIN DYNAMICS; TRANSITION METALS;

EID: 61449221273     PISSN: 15306984     EISSN: None     Source Type: Journal    
DOI: 10.1021/nl0800671     Document Type: Article
Times cited : (22)

References (38)
  • 23
    • 61449119432 scopus 로고    scopus 로고
    • http://www.flapw.de.
  • 25
    • 61449092423 scopus 로고    scopus 로고
    • We calculate ΔEsurf by subtracting the surface energy of the corresponding element from ref 38 from the calculated energy difference ΔEbulk between an atom in the bulk and an atom in a MW at d0 Figure 4a
    • 0 (Figure 4a).
  • 26
    • 61449204808 scopus 로고    scopus 로고
    • 0. Supercell and bulk calculations have been performed with the same symmetry group. The same computational parameters were used for MW calculations with the 1D or bulk code.
    • 0. Supercell and bulk calculations have been performed with the same symmetry group. The same computational parameters were used for MW calculations with the 1D or bulk code.
  • 32
    • 61449122716 scopus 로고    scopus 로고
    • The best description would probably be a combination of LDA and GGA, as for surface and bulk properties of 4d and 5d TMs an LDA description could be more appropriate, while GGA is better suited for chain properties. However, this makes a consistent comparison of chain and bulk total energies difficult.
    • The best description would probably be a combination of LDA and GGA, as for surface and bulk properties of 4d and 5d TMs an LDA description could be more appropriate, while GGA is better suited for chain properties. However, this makes a consistent comparison of chain and bulk total energies difficult.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.