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Volumn 71, Issue 7, 2005, Pages

Combined ab initio and kinetic Monte Carlo simulations of C diffusion on the √3 X √3 β-SiC(111) surface

Author keywords

[No Author keywords available]

Indexed keywords

SILICON CARBIDE;

EID: 15744366887     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.71.075303     Document Type: Article
Times cited : (12)

References (32)
  • 6
    • 15744396277 scopus 로고    scopus 로고
    • note
    • We expect that the results obtained for C diffusion on the √3 X √3 β-SiC(111) surface can be generalized to the hexagonal polytypes because the √3 X √3 reconstruction is a stable phase not only for the 3C-SiC(111) but also for the 4H- and 6H-SiC(0001) surfaces.
  • 13
    • 15744400672 scopus 로고    scopus 로고
    • note
    • We used the FPMD (Ref. 14) code which is based on a Car-Parrinello alogorithm to optimize both the electronic and the ionic degrees of freedom (atomic positions and electronic wave functions). We consider the relaxation procedure converged and the ground state configuration attained when the forces acting on the atoms are smaller than 0.001 hartree/bohr.
  • 20
    • 15744375998 scopus 로고    scopus 로고
    • note
    • C is the energy of the isolated C atom.
  • 21
    • 15744388671 scopus 로고    scopus 로고
    • note
    • Since our goal was to calculate the diffusion energy barriers, we stopped the NEB procedure when the highest energy image along the path was converged to the PES saddle point. Being the activation barrier defined only by the energy of the transition state and that of the initial state (one path endpoint), it was not necessary for our purpose to rigorously converge the whole path to the MEP.
  • 22
    • 15744374746 scopus 로고    scopus 로고
    • note
    • a at T4 sites, is unstable.
  • 28
    • 0003752338 scopus 로고
    • Cambridge University Press, Cambridge
    • A. Zangwill, Physics at Surfaces (Cambridge University Press, Cambridge, 1988).
    • (1988) Physics at Surfaces
    • Zangwill, A.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.