메뉴 건너뛰기




Volumn 78, Issue 16, 2008, Pages

Charge state of the O2 molecule during silicon oxidation through hybrid functional calculations

Author keywords

[No Author keywords available]

Indexed keywords


EID: 55349110275     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.161305     Document Type: Article
Times cited : (17)

References (46)
  • 2
    • 31044455312 scopus 로고    scopus 로고
    • 10.1088/0034-4885/69/2/R02
    • J. Robertson, Rep. Prog. Phys. 10.1088/0034-4885/69/2/R02 69, 327 (2006).
    • (2006) Rep. Prog. Phys. , vol.69 , pp. 327
    • Robertson, J.1
  • 19
  • 24
    • 0001643453 scopus 로고
    • 10.1103/PhysRevB.34.4405
    • F. Gygi and A. Baldereschi, Phys. Rev. B 10.1103/PhysRevB.34.4405 34, 4405 (1986).
    • (1986) Phys. Rev. B , vol.34 , pp. 4405
    • Gygi, F.1    Baldereschi, A.2
  • 25
    • 55349083049 scopus 로고    scopus 로고
    • http://www.quantum-espresso.org
  • 26
    • 55349142932 scopus 로고    scopus 로고
    • CPMD, Copyright IBM Corp 1990-2006, Copyright MPI für Festkörperforschung Stuttgart 1997-2001.
    • CPMD, Copyright IBM Corp 1990-2006, Copyright MPI für Festkörperforschung Stuttgart 1997-2001.
  • 36
    • 0001671054 scopus 로고
    • 10.1103/PhysRevB.51.4014
    • G. Makov and M. C. Payne, Phys. Rev. B 10.1103/PhysRevB.51.4014 51, 4014 (1995).
    • (1995) Phys. Rev. B , vol.51 , pp. 4014
    • Makov, G.1    Payne, M.C.2
  • 37
    • 55349131792 scopus 로고    scopus 로고
    • During diffusion, the distribution of O2 formation energies has a spread of 0.1 eV due to structural disorder (Ref.). From our calculations, we estimated a spread of 0.4 eV for the O2- molecule, resulting in a spread of 0.4 eV for ε0/-. Thermal effects at 1000 K are much smaller.
    • During diffusion, the distribution of O2 formation energies has a spread of 0.1 eV due to structural disorder (Ref.). From our calculations, we estimated a spread of 0.4 eV for the O2- molecule, resulting in a spread of 0.4 eV for ε0/-. Thermal effects at 1000 K are much smaller.
  • 45
    • 55349144596 scopus 로고    scopus 로고
    • Furthermore, the derived distance of ∼1 Å is likely overestimated because of the divergent nature of the image-charge potential in classical electrostatics.
    • Furthermore, the derived distance of ∼1 Å is likely overestimated because of the divergent nature of the image-charge potential in classical electrostatics.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.