Abstract
Using first principles calculations the binding characteristics of a metallic film covering a piezo-electric oxide is studied. The band structures and the charge densities of interfaces and single compounds are calculated. Comparing the overlaps of the densities of states and the differences in the charge densities, it is found that the interface stabilitydepends on the thickness of the metallic film. The bonding is shown to be a result of charge transfer.
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H. Meixner, J. Gerblinger, U. Lampe, M. Fleischer, Sens. Acuator B 23, 119 (1995)
S.E. Park, T.R. Shrout, J. Appl. Phys. 82, 1804 (1997)
M.W. Finnis, J. Phys. Condens Matter 8, 5811 (1996)
S. Köstlmeier, C. Elsässer, B. Meyer, M.W. Finnis, Phys. Stat. Sol. A 166, 417 (1998); R. Schweinfest, S. Köstlmeier, F. Ernst, C. Elsässer, T. Wagner, M.W. Finnis, Phil. Mag. A 81, 927 (2000)
S. Gemming, M. Schreiber, in Materials for Tomorrow, edited by S. Gemming, M. Schreiber, J.-B. Suck (Springer, Berlin, 2007), pp. 91–122
K. van Benthem, C. Elsässer, M. Rühle, Phys. Rev. B 72, 125435 (2005)
T. Wagner, G. Richter, M. Rühle, J. Appl. Phys. 89, 2606 (2001)
T. Ochs, S. Köstlmeier, C. Elsässer, Integr. Ferroelectr. 32, 959 (2001)
T. Ochs, C. Elsässer, Z. Metallkd. 93, 406 (2002)
I. Grinberg, A.M. Rappe, Phys. Rev. B 70, 220101(R) (2004)
N. Choudhury, Z. Wu, E.J. Walter, R.E. Cohen, Phys. Rev. B 71, 125134 (2005)
M. Suewattana, D.J. Singh, Phys. Rev. B 73, 224105 (2006)
P. Hohenberg, W. Kohn, Phys. Rev. B 136, 864 (1964)
W. Kohn, L.J. Sham, Phys. Rev. 140, A1133 (1964)
J.P. Perdew, Y. Wang, Phys. Rev. B 45, 13244 (1992)
S. Goedecker, M. Teter, J. Hutter, Phys. Rev. B 54, 1703 (1996)
The ABINIT code is a common project of the Universitétholique de Louvain, Corning Incorporated, and other contributors, http://www.abinit.org
N. Troullier, J.L. Martins, Phys. Rev. B 43, 1993 (1991)
M. Fuchs, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999)
S.H. Seo et al., Jpn J. Appl. Phys. 41, 6773 (2002)
P. Bonneau, E. Husson et al., J. Sol. St. Chem. 91, 350 (1991)
S.A. Prosandeev et al., Phys. Rev. B 70, 134110 (2004)
H. Chen, N.E. Brener, J. Callaway, Phys. Rev. B 40, 1443 (1989)
P. Murugan, V. Kumar, Y. Kawazoe, Phys. Rev. B 73, 075401 (2006)
H.-J. Gossmann, G.J. Fisanick, Surf. Sci. Lett. 244, L117 (1991)
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, D.C. Allann, Comp. Mater. Sci. 25, 478 (2002)
X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, L. Reining, R. Godby, G. Onida, D.R. Hamann, D.C. Allan, Z. Kristallogr. 220, 558 (2005)
S. Goedecker, SIAM J. on Scientific Computing 18, 1605 (1997)
M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, J.D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992)
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Pankoke, V., Gemming, S. Binding properties between ferroic oxides and metals. Eur. Phys. J. B 67, 57–62 (2009). https://doi.org/10.1140/epjb/e2009-00008-8
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DOI: https://doi.org/10.1140/epjb/e2009-00008-8