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Volumn 79, Issue 7, 2009, Pages

Electronic, structural, and transport properties of Ni-doped graphene nanoribbons

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EID: 62549143590     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.79.075435     Document Type: Article
Times cited : (158)

References (47)
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    • The use of DFT to describe the quasiparticle spectra suffers from the intrinsic errors associated with the position of the Kohn-Sham eigenvalues (Refs.), which can be largely associated with the self-interaction error (SIE) present in the local or semilocal exchange and correlation functionals (Ref.), such as PBE which employed in the present work. However, this issue is more important for systems where the scattering region is weakly coupled to the electrodes (Refs.), which is not the case in the present work. Moreover, for the problem we are studying, changes in the functional to include corrections to the SIE will basically change the particular position of the Ni-related resonances but will not modify in a qualitative way our conclusions.
    • The use of DFT to describe the quasiparticle spectra suffers from the intrinsic errors associated with the position of the Kohn-Sham eigenvalues (Refs.), which can be largely associated with the self-interaction error (SIE) present in the local or semilocal exchange and correlation functionals (Ref.), such as PBE which employed in the present work. However, this issue is more important for systems where the scattering region is weakly coupled to the electrodes (Refs.), which is not the case in the present work. Moreover, for the problem we are studying, changes in the functional to include corrections to the SIE will basically change the particular position of the Ni-related resonances but will not modify in a qualitative way our conclusions.
  • 35
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    • Toher, C.1    Sanvito, S.2
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    • The particular electronic occupation values, as well as the Ni magnetic moment, may depend on the exchange-correlation potential used. Hybrid functionals, such as B3LYP, tend to increase the transition-metal occupation and magnetization (Refs.). However, once again, we do not expect that the changes will modify the results in a qualitative way.
    • The particular electronic occupation values, as well as the Ni magnetic moment, may depend on the exchange-correlation potential used. Hybrid functionals, such as B3LYP, tend to increase the transition-metal occupation and magnetization (Refs.). However, once again, we do not expect that the changes will modify the results in a qualitative way.
  • 41
    • 0000511775 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.61.5194
    • T. Bredow and A. R. Gerson, Phys. Rev. B 61, 5194 (2000). 10.1103/PhysRevB.61.5194
    • (2000) Phys. Rev. B , vol.61 , pp. 5194
    • Bredow, T.1    Gerson, A.R.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.