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Volumn 106, Issue , 1997, Pages 377-387

Free energy of formation of defects in polar solids

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EID: 2742593801     PISSN: 13596640     EISSN: None     Source Type: Journal    
DOI: 10.1039/a701687e     Document Type: Article
Times cited : (40)

References (32)
  • 6
    • 2742574324 scopus 로고    scopus 로고
    • Strictly constant lattice parameter in situations where the number of lattice sites changes
    • Strictly constant lattice parameter in situations where the number of lattice sites changes.
  • 16
    • 0042668223 scopus 로고
    • If details of low-temperature behaviour are required, finer grids can be used as q = 0 is approached; see, e.g. T. H. K. Barron and A. Pasternak, J. Phys. C, 1987, 20, 215.
    • (1987) J. Phys. C , vol.20 , pp. 215
    • Barron, T.H.K.1    Pasternak, A.2
  • 22
    • 0001202664 scopus 로고
    • Second derivatives of the frequencies (not needed in the present application) require second-order perturbation theory. Application to ionic crystals is discussed by L. N. Kantorovich, Phys. Rev. B, 1995, 51, 3520; 3535.
    • (1995) Phys. Rev. B , vol.51 , pp. 3520
    • Kantorovich, L.N.1
  • 23
    • 0013642597 scopus 로고
    • ed., J. L. Mohamed and J. E. Walsh, Clarendon Press, Oxford
    • P. J. Harley, in Numerical Algorithms, ed., J. L. Mohamed and J. E. Walsh, Clarendon Press, Oxford, 1986, p. 239.
    • (1986) Numerical Algorithms , pp. 239
    • Harley, P.J.1
  • 30
    • 0022128714 scopus 로고
    • The potentials are taken from the consistent set of Buckingham potentials for the alkaline-earth metal oxides given by M. J. L. Sangster and A. M. Stoneham, Philos. Mag. B, 1985, 52, 717; we have extended the cut-off to 9 Å.
    • (1985) Philos. Mag. B , vol.52 , pp. 717
    • Sangster, M.J.L.1    Stoneham, A.M.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.