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Thin Pd films on SrTiO3 (001) substrates: ab initio local-density-functional theory

  • Thorsten Ochs and Christian Elsässer EMAIL logo
Published/Copyright: January 31, 2022
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International Journal of Materials Research
From the journal International Journal of Materials Research Volume 93 Issue 5

Abstract

The interface structure and energetic stability of Pd films adsorbed on SrTiO3 substrates is investigated by means of ab initio electronic-structure calculations based on the local-density-functional theory. For the Pd films, (002) mono-, bi- and tri-layers are considered, and (002) halflayers as approximants for the adsorption of single Pd atoms. For the SrTiO3 substrates with (001) surface orientation, the two possible surface terminations, with TiO2 and SrO composition, are discriminated. It is found that Pd atoms preferably adsorb on top of O atoms of the substrate. With increasing thickness of the adsorbed film, the TiO2 termination of the substrate is energetically advantageous for the film adsorption, and the structure of the surface atoms quickly becomes similar to the bulk crystal structure. The properties of the tri-layer film are already close to the ones of a coherent, atomically abrupt interface between bulk Pd and SrTiO3 crystals.

Keywords: Metal-ceramic interfaces; Structures and energetics; Metal films; Ceramic substrates; Electronic-structure calculations; Local-density-functional theory; Mixed-basis pseudopotential method
Dr. Christian Elsässer Max-Planck-Institut für Metallforschung Heisenbergstr. 3, D-70569 Stuttgart, Germany Tel.: +49 711 689 3647 Fax: +49 711 689 3522

  1. This project was supported by the Deutsche Forschungsgemeinschaft within the Priority Program Wetting and Structure Formation at Interfaces (project no. El 155/7-1).We gratefully acknowledge the valuable help by S. Köstlmeier in the begin of the project, and the fruitful discussions with T. Wagner, G. Richter and K. van Benthem. We thank A. Asthagiri for sending us Ref. [28] prior to publication.

References

1 Setter, N.; Waser, R.: Acta mater. 48 (2000) 151.10.1016/S1359-6454(99)00293-1Search in Google Scholar

2 Wagner, T.; Richter, G.; Rühle, M.: J. Appl. Phys. 89 (2001) 2606.10.1063/1.1338987Search in Google Scholar

3 Hohenberg, P.; Kohn, W.: Phys. Rev. 136 (1964) B864.10.1103/PhysRev.136.B864Search in Google Scholar

4 Kohn, W.; Sham, L.J.: Phys. Rev. 140 (1965) A1133.10.1103/PhysRev.140.A1133Search in Google Scholar

5 Polli, A.; Wagner, T.; Gemming, T.; Rühle, M.: Surf. Sci. 448 (2000) 279.10.1016/S0039-6028(99)01233-9Search in Google Scholar

6 Elsässer, C.; Takeuchi, N.; Ho, K.M.; Chan, C.T.; Braun, P.; Fähnle, M.: J. Phys.: Condens. Matter 2 (1990) 4371.Search in Google Scholar

7 Elsässer, C.: Doctoral Thesis, University of Stuttgart (1990).Search in Google Scholar

8 Ho, K.M.; Elsässer, C.; Chan, C.T.; Fähnle, M.: J. Phys.: Condens. Matter 4 (1992) 5189.Search in Google Scholar

9 Meyer, B.: Doctoral Thesis, University of Stuttgart (1998).Search in Google Scholar

10 Meyer, B.; Elsässer, C.; Fähnle, M.: Fortran90 Program for Mixed-Basis Pseudopotential Calculations for Crystals, Max-Planck-Institut für Metallforschung, Stuttgart (unpublished).Search in Google Scholar

11 Ochs, T.: Doctoral Thesis, University of Stuttgart (2000).Search in Google Scholar

12 Ochs, T.; Köstlmeier, S.; Elsässer, C.: Integrated Ferroelectrics 32 (2001) 267.10.1080/10584580108215697Search in Google Scholar

13 Ochs, T.; Köstlmeier, S.; Elsässer, C., in: C.B. Carter; X. Pan; K. Sickafus; H.L. Tuller; T. Wood (eds.), Structure-Property Relationships of Oxide Surfaces and Interfaces, Vol. 654, Materials Research Society, Warrendale, PA (2001) AA3.4.10.1557/PROC-654-AA3.4.1Search in Google Scholar

14 Padilla, J.; Vanderbilt, D.: Surf. Sci. 418 (1998) 64.10.1016/S0039-6028(98)00670-0Search in Google Scholar

15 Ceperley, D.M.; Alder, B.J.: Phys. Rev. Lett. 45 (1980) 566.10.1103/PhysRevLett.45.566Search in Google Scholar

16 Perdew, J.P.; Zunger, A.: Phys. Rev. B 23 (1981) 5048.10.1103/PhysRevB.23.5048Search in Google Scholar

17 Hamann, D.R.; Schlüter, M.; Chiang, C.: Phys. Rev. Lett. 43 (1979) 1494.10.1103/PhysRevLett.43.1494Search in Google Scholar

18 Vanderbilt, D.: Phys. Rev. B 32 (1985) 8412.10.1103/PhysRevB.32.8412Search in Google Scholar

19 Marinopoulos, A.G.; Elsässer, C.: Acta mater. 48 (2000) 4375.10.1016/S1359-6454(00)00224-XSearch in Google Scholar

20 Hutt, S.; Köstlmeier, S.; Elsässer, C.: J. Phys. Condens. Matter 13 (2001) 3949.10.1088/0953-8984/13/18/305Search in Google Scholar

21 Moreno, J.; Soler, J.M.: Phys. Rev. B 45 (1992) 13891.10.1103/PhysRevB.45.13891Search in Google Scholar PubMed

22 Fu, C.-L.; Ho, K.-M.; Phys. Rev. B 28 (1983) 5480.10.1103/PhysRevB.28.5480Search in Google Scholar

23 Elsässer, C.; Fähnle, M.; Chan, C.T.; Ho, K.M.: Phys. Rev. B 49 (1994) 13975.10.1103/PhysRevB.49.13975Search in Google Scholar

24 Finnis, M.W.: J. Phys.: Condens. Matter 8 (1996) 5811.Search in Google Scholar

25 Musolino, V.; Dal Corso, A.; Selloni, A.: Phys. Rev. Lett. 83 (1999) 2761.10.1103/PhysRevLett.83.2761Search in Google Scholar

26 Rao, F.; Kim, M.; Freeman, A.J.; Tang, S.; Anthony, M.: Phys. Rev. B 55 (1997) 13953.10.1103/PhysRevB.55.13953Search in Google Scholar

27 Meyer, B.; Padilla, J.; Vanderbilt, D.: Faraday Discussions 114 (1999) 395.10.1039/a903029hSearch in Google Scholar

28 Asthagiri A.; Sholl, D.S.: J. Chem. Phys., submitted (2001).Search in Google Scholar

29 van Benthem, K.; Elsässer, C.; French, R.H.: J. Appl. Phys. 90 (2001) 6156.10.1063/1.1415766Search in Google Scholar

30 van Benthem, K.: Doctoral Thesis, University of Stuttgart (2002).Search in Google Scholar

31 Sutton, A.P.: Electronic Structure of Materials, Clarendon Press, Oxford (1993).Search in Google Scholar

32 Vitos, L.; Ruban, A.V.; Skriver, H.; Kollar, J.: Surf. Sci. 411 (1998) 186.10.1016/S0039-6028(98)00363-XSearch in Google Scholar

33 Bogicevic, A.; Jennison, D.R.: Phys. Rev. Lett. 82 (1999) 4050.10.1103/PhysRevLett.82.4050Search in Google Scholar
Received: 2002-03-04
Published Online: 2022-01-31

© 2002 Carl Hanser Verlag, München

Articles in the same Issue

  1. Frontmatter
  2. Editorial
  3. Editorial
  4. Max-Planck-Institut für Metallforschung
  5. Articles/Aufsätze
  6. Towards a micromechanical understanding of biological surface devices
  7. Solid state phase transformation kinetics: a modular transformation model
  8. Electronic structure investigations of Ni and Cr films on (100)SrTiO3 substrates using electron energy-loss spectroscopy
  9. Surface magnetization reversal of sputtered CrO2
  10. Magnetic imaging with full-field soft X-ray microscopy
  11. Dislocation dynamics in sub-micron confinement: recent progress in Cu thin film plasticity
  12. Fatigue behavior of polycrystalline thin copper films
  13. Grain growth in magnetron-sputtered nickel films
  14. Thin Pd films on SrTiO3 (001) substrates: ab initio local-density-functional theory
  15. Coupled grain boundary and surface diffusion in a polycrystalline thin film constrained by substrate
  16. Gallium segregation at grain boundaries in aluminium
  17. Current work at the Stuttgart UHV diffusion bonding facility
  18. Bonding between Cu and α-Al2O3
  19. Compressive deformation of niobium sandwich-bonded to alumina
  20. SiO2-coated carbon nanotubes: theory and experiment
  21. Simulation of solidification structures of binary alloys
  22. Gaseous nitriding of iron-chromium alloys
  23. Deposition of ceramic materials from aqueous solution induced by organic templates
  24. Notifications/Mitteilungen
  25. Personen
  26. Books
  27. Information
  28. DGM Further Training
https://doi.org/10.3139/ijmr-2002-0070
Keywords for this article
Metal-ceramic interfaces; Structures and energetics; Metal films; Ceramic substrates; Electronic-structure calculations; Local-density-functional theory; Mixed-basis pseudopotential method

Articles in the same Issue

  1. Frontmatter
  2. Editorial
  3. Editorial
  4. Max-Planck-Institut für Metallforschung
  5. Articles/Aufsätze
  6. Towards a micromechanical understanding of biological surface devices
  7. Solid state phase transformation kinetics: a modular transformation model
  8. Electronic structure investigations of Ni and Cr films on (100)SrTiO3 substrates using electron energy-loss spectroscopy
  9. Surface magnetization reversal of sputtered CrO2
  10. Magnetic imaging with full-field soft X-ray microscopy
  11. Dislocation dynamics in sub-micron confinement: recent progress in Cu thin film plasticity
  12. Fatigue behavior of polycrystalline thin copper films
  13. Grain growth in magnetron-sputtered nickel films
  14. Thin Pd films on SrTiO3 (001) substrates: ab initio local-density-functional theory
  15. Coupled grain boundary and surface diffusion in a polycrystalline thin film constrained by substrate
  16. Gallium segregation at grain boundaries in aluminium
  17. Current work at the Stuttgart UHV diffusion bonding facility
  18. Bonding between Cu and α-Al2O3
  19. Compressive deformation of niobium sandwich-bonded to alumina
  20. SiO2-coated carbon nanotubes: theory and experiment
  21. Simulation of solidification structures of binary alloys
  22. Gaseous nitriding of iron-chromium alloys
  23. Deposition of ceramic materials from aqueous solution induced by organic templates
  24. Notifications/Mitteilungen
  25. Personen
  26. Books
  27. Information
  28. DGM Further Training
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