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• J.H. Burnett, Z.H. Levine, and E.L. Shirley, Phys. Rev. B 64, 241102 (2001).
• D.M. Boye, R.M. Macfarlane, Y. Sun, and R.S. Meltzer, Phys. Rev. B 54, 6263 (1996).
• M.M. Elcombe and A.W. Pryor, J. Phys. C 3, 492 (1970).
• A.K. McCurdy, Phys. Rev. B 26, 6971 (1982).
• A. Feldman and R.M. Waxler, Phys. Rev. Lett. 45, 126 (1980).
• J.P. Albert, C. Jouanin, and C. Gout, Phys. Rev. B 16, 4619 (1977).
• R.A. Heaton and C.C. Lin, Phys. Rev. B 22, 3629 (1980).
• L.X. Benedict and E.L. Shirley, Phys. Rev. B 59, 5441 (1999).
• N.H. de Leeuw, J.A. Purton, S.C. Parker, G.W. Watson, and G. Kresse, Surf. Sci. 452, 9 (2000).
• M. Mérawa, M. Llunell, R. Orlando, M. Gelize-Duvignau, and R. Dovesi, Chem. Phys. Lett. 368, 7 (2003).
• K. Schmalzl (unpublished).
• P. Hohenberg and W. Kohn, Phys. Rev. 136, 864 (1964).
• W. Kohn and L.J. Sham, Phys. Rev. 140, A1133 (1965).
• X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, and D.C. Allan, Comput. Mater. Sci. 25, 478 (2002). Note: ABINIT is a common project of the Université Catholique de Louvain, Coming Incorporated, and other contributors (http://www.pcpm.ucl.ac.be/ABINIT).
• M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, and J.D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
• R. W. G. Wyckoff, Crystal Structures, 9th ed. (Interscience/John Wiley, New York, 1963), vol. 1.
• C.G. Broyden, Math. Comput. 19, 577 (1965).
• J.P. Perdew and Y. Wang, Phys. Rev. B 45, 13 244 (1992).
• D.M. Ceperley and B.J. Alder, Phys. Rev. Lett. 45, 566 (1980).
• J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
• N. Troullier and J.L. Martins, Phys. Rev. B 43, 1993 (1991).
• S.G. Louie, S. Froyen, and M.L. Cohen, Phys. Rev. B 26, 1738 (1982).
• C. Hartwigsen, S. Goedecker, and J. Hutter, Phys. Rev. B 58, 3641 (1998).
• L. Kleinman and D.M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
• X. Gonze, P. Käckell, and M. Scheffler, Phys. Rev. B 41, 12 264 (1990).
• H.J. Monkhorst and J.D. Pack, Phys. Rev. B 13, 5188 (1976).
• S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001).
• P. Giannozzi, S. de Gironcoli, P. Pavone, and S. Baroni, Phys. Rev. B 43, 7231 (1991).
• X. Gonze, Phys. Rev. B 55, 10337 (1997).
• X. Gonze and C. Lee, Phys. Rev. B 55, 10355 (1997).
• J. P Perdew and Y. Wang (unpublished).
• G. Lehmann and M. Taut, Phys. Status Solidi B 54, 469 (1972).
• P. E. Blöchl, O. Jepsen, and O.K. Andersen, Phys. Rev. B 49, 16223 (1994).
• G.W. Rubloff, Phys. Rev. B 5, 662 (1972).
• R.F.W. Bader, MTP Int. Rev. Sci.: Phys. Chem. Ser. Two 1, 43 (1975).
• R.F.W. Bader, J. Phys. Chem. 102, 7314 (1998).
• F.L. Hirshfeld, Theor. Chim. Acta 44, 129 (1977).
• R.F. Nalewajski and R.G. Parr, J. Phys. Chem. A 105, 7391 (2001).
• J. Meister and W.H.E. Schwarz, J. Phys. Chem. 98, 8245 (1994).
• K.B. Wiberg and P.R. Rablen, J. Comput. Chem. 14, 1504 (12) (1993).
• P. Ghosez, J.-P. Michenaud, and X. Gonze, Phys. Rev. B 58, 6224 (1998).
• W. Kaiser, W.G. Spitzer, R.H. Kaiser, and L.E. Howarth, Phys. Rev. 127, 1950 (1962).
• R.P. Lowndes, J. Phys. C 3, 3083 (1971).
• J.P. Russel, Proc. Phys. Soc. London 85, 194 (1965).
• P. Denham, G.R. Field, P.L.R. Morse, and G.R. Wilkinson, Proc. R. Soc. London, Ser. A 317, 55 (1970).
• H.B. Strock and B.W. Batterman, Phys. Rev. B 5, 2337 (1972).