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Volumn 80, Issue 20, 2009, Pages

Assessing common density functional approximations for the ab initio description of monovacancies in metals

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EID: 77954720407     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.205121     Document Type: Article
Times cited : (33)

References (55)
  • 1
    • 10644250257 scopus 로고
    • 10.1103/PhysRev.136.B864
    • P. Hohenberg, and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
    • (1964) Phys. Rev. , vol.136 , pp. 864
    • Hohenberg, P.1    Kohn, W.2
  • 2
    • 0042113153 scopus 로고
    • 10.1103/PhysRev.140.A1133
    • W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
    • (1965) Phys. Rev. , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.J.2
  • 5
    • 0001166705 scopus 로고    scopus 로고
    • 10.1103/PhysRevLett.81.3487
    • W. Kohn and A. E. Mattsson, Phys. Rev. Lett. 81, 3487 (1998). 10.1103/PhysRevLett.81.3487
    • (1998) Phys. Rev. Lett. , vol.81 , pp. 3487
    • Kohn, W.1    Mattsson, A.E.2
  • 8
    • 33644936253 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.72.085108
    • R. Armiento and A. E. Mattsson, Phys. Rev. B 72, 085108 (2005). 10.1103/PhysRevB.72.085108
    • (2005) Phys. Rev. B , vol.72 , pp. 085108
    • Armiento, R.1    Mattsson, A.E.2
  • 9
    • 0037109986 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.66.165117
    • R. Armiento and A. E. Mattsson, Phys. Rev. B 66, 165117 (2002). 10.1103/PhysRevB.66.165117
    • (2002) Phys. Rev. B , vol.66 , pp. 165117
    • Armiento, R.1    Mattsson, A.E.2
  • 17
    • 44449116684 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.77.195445
    • M. Ropo, K. Kokko, and L. Vitos, Phys. Rev. B 77, 195445 (2008). 10.1103/PhysRevB.77.195445
    • (2008) Phys. Rev. B , vol.77 , pp. 195445
    • Ropo, M.1    Kokko, K.2    Vitos, L.3
  • 21
    • 0034906979 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.64.014107
    • L. Vitos, Phys. Rev. B 64, 014107 (2001). 10.1103/PhysRevB.64.014107
    • (2001) Phys. Rev. B , vol.64 , pp. 014107
    • Vitos, L.1
  • 28
    • 0037422067 scopus 로고    scopus 로고
    • 10.1038/nature01422
    • L. Dubrovinsky, Nature (London) 422, 58 (2003). 10.1038/nature01422
    • (2003) Nature (London) , vol.422 , pp. 58
    • Dubrovinsky, L.1
  • 30
    • 33244487428 scopus 로고    scopus 로고
    • 10.1103/PhysRevLett.95.245502
    • N. Dubrovinskaia, Phys. Rev. Lett. 95, 245502 (2005). 10.1103/PhysRevLett.95.245502
    • (2005) Phys. Rev. Lett. , vol.95 , pp. 245502
    • Dubrovinskaia, N.1
  • 41
    • 33645898818 scopus 로고
    • 10.1103/PhysRevB.45.13244
    • J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
    • (1992) Phys. Rev. B , vol.45 , pp. 13244
    • Perdew, J.P.1    Wang, Y.2
  • 49
    • 77954729528 scopus 로고    scopus 로고
    • note
    • Our test calculations show that the effect of the electronic temperature on the vacancy formation energy of fcc Al is less than 0.01 eV at 500 K. Furthermore, previous molecular dynamics simulations (Ref.), accounting for the anharmonic lattice vibrations, demonstrated that the temperature dependence of the vacancy formation enthalpy is negligible up to ∼ 500 K. Therefore, we consider that comparing the present theoretical results obtained for 0 K to the room-temperature experimental data introduces errors that are within the numerical errors of our calculations.
  • 51
    • 0003869768 scopus 로고
    • in edited by H. Ullmaier, Landolt-Börnstein, New Series, Group III, Vol. Springer-Verlag, Berlin
    • P. Ehrhart, P. Jung, H. Schultz, and H. Ullmaier, in Atomic Defects in Metals, edited by, H. Ullmaier, Landolt-Börnstein, New Series, Group III, Vol. 25 (Springer-Verlag, Berlin, 1991).
    • (1991) Atomic Defects in Metals , vol.25
    • Ehrhart, P.1    Jung, P.2    Schultz, H.3    Ullmaier, H.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.