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Volumn 71, Issue 8, 2005, Pages

Strain energy and electronic structures of silicon carbide nanotubes: Density functional calculations

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; HYDROGEN; SILICON; SILICON CARBIDE;

EID: 16444380291     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.71.085312     Document Type: Article
Times cited : (277)

References (39)
  • 7
    • 2442417778 scopus 로고    scopus 로고
    • and references therein
    • Z. L. Wang, Mater. Today 7 (6), 26 (2004) and references therein.
    • (2004) Mater. Today , vol.7 , Issue.6 , pp. 26
    • Wang, Z.L.1
  • 16
    • 0003597031 scopus 로고
    • INSPEC, Institution of Electrical Engineers, London
    • Properties of Silicon Carbide, edited by G. L. Harris (INSPEC, Institution of Electrical Engineers, London, 1995).
    • (1995) Properties of Silicon Carbide
    • Harris, G.L.1
  • 27
    • 4944232881 scopus 로고    scopus 로고
    • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996); 78, 1396(E) (1997).
    • (1997) Phys. Rev. Lett. , vol.78
  • 29
    • 16444385321 scopus 로고    scopus 로고
    • note
    • In principle, the longer the supercell, the fewer k points are needed to obtain stable results of energetics and band structures. We increased the number of k points based on those selected in the present calculations and found no differences worth mentioning.
  • 35
    • 16444372199 scopus 로고    scopus 로고
    • note
    • We calculated the band gap of 3C-SiC using the same method and found it to be only 1.6 eV, which is underestimated by about 30% compared to the experimental value of 2.4 eV. This underestimation always exists in the band gap calculations (Refs. 9 and 27), especially when the local density approximation (LDA) is used for the exchange-correlation potential, due to the limitation of DF theory. The values of band gaps are slightly improved even when the GGA is employed. However, the trend of band gap variation as a function of tube diameter and chirality, as well as the characters of band structures from calculations, is expected to be reasonable and reliable.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.