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Volumn 60, Issue 17, 1999, Pages 12007-12014

Ab initio study of boron doping in tetrahedral amorphous carbon

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Indexed keywords


EID: 0003238004     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.60.12007     Document Type: Article
Times cited : (16)

References (45)
  • 9
    • 85037908486 scopus 로고    scopus 로고
    • Tight-binding (Ref. 8) and non-self-consistent ab initio (Ref. 10) calculations have been performed also on nitrogen-doped ta-C.
    • Tight-binding (Ref. 8) and non-self-consistent ab initio (Ref. 10) calculations have been performed also on nitrogen-doped ta-C.
  • 13
    • 85037881747 scopus 로고    scopus 로고
    • J. Hutter, P. Ballone, M. Bernasconi, P. Focher, E. Fois, S. Goedecker, D. Marx, M. Parrinello, and M. Tuckerman, computer code CPMD, version 3.0f, Max-Planck-Institut für Festkörperforschung and IBM Research Laboratory, 1990–1998.
    • J. Hutter, P. Ballone, M. Bernasconi, P. Focher, E. Fois, S. Goedecker, D. Marx, M. Parrinello, and M. Tuckerman, computer code CPMD, version 3.0f, Max-Planck-Institut für Festkörperforschung and IBM Research Laboratory, 1990–1998.
  • 19
    • 85037898207 scopus 로고    scopus 로고
    • In all the ad hoc substitutions in (Formula presented) and (Formula presented) sites, the boron atom induces an electronic state in the valence band, filled by an electron migrating from the outermost π states.
    • In all the ad hoc substitutions in (Formula presented) and (Formula presented) sites, the boron atom induces an electronic state in the valence band, filled by an electron migrating from the outermost π states.
  • 25
    • 85037916320 scopus 로고    scopus 로고
    • This choice corresponds to the position of the first minimum in the pair correlation function of the simulated pure ta-C (Ref. 13
    • This choice corresponds to the position of the first minimum in the pair correlation function of the simulated pure ta-C (Ref. 13).
  • 26
    • 85037918339 scopus 로고    scopus 로고
    • We have also verified that by using the local density approximation instead of the LSDA in the cooling procedure no changes occur in the final structure.
    • We have also verified that by using the local density approximation instead of the LSDA in the cooling procedure no changes occur in the final structure.
  • 29
    • 0001044902 scopus 로고
    • Phys. Rev. BTh. Köhler, Th. Frauenheim, and G. Jungnickel, 52, 11 837 (1995).
    • (1995) Phys. Rev. B , vol.52 , pp. 11 837
    • Jungnickel, G.1
  • 35
    • 85037873782 scopus 로고    scopus 로고
    • The DOS projected on the π states is obtained by projecting the KS orbitals on the (Formula presented) orbital of the threefold coordinated atoms. By using the minimal basis set (Formula presented) the (Formula presented) orbital is defined as the orbital orthonormal to the bonding orbitals along the three σ bonds of the threefold coordinated atom.
    • The DOS projected on the π states is obtained by projecting the KS orbitals on the (Formula presented) orbital of the threefold coordinated atoms. By using the minimal basis set (Formula presented) the (Formula presented) orbital is defined as the orbital orthonormal to the bonding orbitals along the three σ bonds of the threefold coordinated atom.
  • 36
    • 85037879996 scopus 로고    scopus 로고
    • The parameters of the tight-binding model are the same as used in Ref. 41
    • The parameters of the tight-binding model are the same as used in Ref. 41.
  • 37
    • 85037902216 scopus 로고    scopus 로고
    • This defect has been identified also in the ab initio NMR chemical shift calculation (Ref. 41) of the same sample reported here.
    • This defect has been identified also in the ab initio NMR chemical shift calculation (Ref. 41) of the same sample reported here.
  • 42
    • 85037905140 scopus 로고    scopus 로고
    • It can be shown that, within the two-center tight-binding model (Ref. 28), the total net force acting on atom (Formula presented) can be cast as a sum of two-body terms: (Formula presented) Consequently a local stress tensor can be defined as (Formula presented) where (Formula presented) is the vector distance between atoms (Formula presented) and (Formula presented) and (Formula presented) is the cell volume.
    • It can be shown that, within the two-center tight-binding model (Ref. 28), the total net force acting on atom (Formula presented) can be cast as a sum of two-body terms: (Formula presented) Consequently a local stress tensor can be defined as (Formula presented) where (Formula presented) is the vector distance between atoms (Formula presented) and (Formula presented) and (Formula presented) is the cell volume.
  • 43
    • 85037903152 scopus 로고    scopus 로고
    • Unfortunately, a reliable empirical interatomic potential for the ta-C:B system is not available.
    • Unfortunately, a reliable empirical interatomic potential for the ta-C:B system is not available.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.