Subject: Re: CCL:charged unit cells

From: Victor Lua~na <[email-masked]>
Date: Tue, 01 Jun 1999 10:38:42 +0200 (METDST)

> From [email-masked] Mon May 31 13:48:59 MET 1999
> Date: Mon, 31 May 1999 12:45:14 -0700 (MST)
> From: Alexander Hofmann <[email-masked]>
> Subject: CCL:charged unit cells
> X-Sender: [email-masked]
>
> does anybody have experience with charged unit cells in calculations with
> periodic boundary conditions? Is there a way to handle them WITHOUT the
> counterion?

    Do you want to simulate a charged defect in a crystal? If you want to
use a periodic crystal method you must introduce within the repetitive
cell a second defect that neutralizes the first one. A well known
alternative is to simulate the defect as a finite cluster embedded in
the potential provided by the lattice. There are different embedding
techniques described in the literature. If you want to use ab initio
calculations, look for references by: R. Pandey, Z. Barandiaran, N.W. Winter,
L. Pueyo, C. Pisani, L. Seijo, J.M. Vail, M.J. Gillan, etc. A short set of
references follow.

                        Best regards,
                                       V. Lua~na

@ARTICLE{cps-POC92,
  author = { C. Pisani and R. Orlando and F. Cor\`{a} },
  title = {On the problem of a suitable definition of the cluster in
          embedded-cluster treatments of defects in crystals.},
  year = 1992,
  journal = {J. Chem. Phys.},
  volume = 97,
  pages = 4195
}
@ARTICLE{cps-WPT87b,
  author = { N. W. Winter and R. M. Pitzer and D. K. Temple },
  journal = {J. Chem. Phys.},
  volume = 87,
  pages = 2945,
  year = 1987,
}
@ARTICLE{cps-VPK91,
  author = { J. M. Vail and R. Pandey and A. B. Kunz },
  journal = {Rev. Solid State Science},
  volume = 5,
  pages = 241,
  year = 1991,
}
@ARTICLE{cps-LP89,
  author = { V. {Lua\~{n}a} and L. Pueyo },
  journal = {Phys. Rev. B},
  volume = 39,
  pages = 11093,
  year = 1989,
} 
@ARTICLE{cps-BS88,
  author = { Z. {Barandiar\'{a}n} and L. Seijo },
  journal = {J. Chem. Phys.},
  volume = 89,
  pages = 5739,
  year = 1988,
}
@ARTICLE{cps-BS88,
  author = { J. L. Pascual and L. Seijo and Z. Barandiar\'{a}n },
  title = { Ab initio model potential embedded-cluster study of
            Jahn-Teller parameters and electronic transition energies
            of Cr$^{2+}$ in oxide and fluoride octahedral coordination },
  journal = {Phys. Rev. B},
  volume = 53,
  pages = {1138--1145},
  year = 1996,
}
@ARTICLE{cps-PDNK90,
  author = { C. Pisani and R. Dovesi and R. Nada and L. N. Kantorovich },
  journal = {J. Chem. Phys.},
  volume = 92,
  pages = 7448,
  year = 1990,
}
@Article{cps-FB94,
  author = {M. Fl\'{o}rez and M. A. Blanco and V. Lua\~{n}a
            and L. Pueyo},
  title = {Local geometries and stabilities of Cu$^+$ centers in
           alkali halides},
  journal = {Phys. Rev. B},
  year    = {1994},
  volume  = {49},
  pages   = {69--75}
} 
@ARTICLE{cps-VG92,
  author = {A. De Vita and M. J. Gillan and J. S. Lin and M. C. Payne
    and I. \protect{\v{S}}tich and L. J. Clarke},
  title = {Defect energetics in MgO treated by first-principles methods},
  journal = {Phys. Rev. B},
  volume = {46},
  year = {1992},
  pages = {12964--12973},
}
@ARTICLE{cps-PC94,
  author = {C. Pisani and F. Cor\`{a} and R. Dovesi and R. Orlando},
  title = {Embedded-cluster and supercell treatment of charged defects
    in crystals},
  journal = {J. Electron Spectrosc. Relat. Phenom.},
  volume = {69},
  year = {1994},
  pages = {1--12},
}

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