Thin Pd films on SrTiO3 (001) substrates: ab initio local-density-functional theory
-
Thorsten Ochs
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.
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)00293-1Suche in Google Scholar
2 Wagner, T.; Richter, G.; Rühle, M.: J. Appl. Phys. 89 (2001) 2606.10.1063/1.1338987Suche in Google Scholar
3 Hohenberg, P.; Kohn, W.: Phys. Rev. 136 (1964) B864.10.1103/PhysRev.136.B864Suche in Google Scholar
4 Kohn, W.; Sham, L.J.: Phys. Rev. 140 (1965) A1133.10.1103/PhysRev.140.A1133Suche in Google Scholar
5 Polli, A.; Wagner, T.; Gemming, T.; Rühle, M.: Surf. Sci. 448 (2000) 279.10.1016/S0039-6028(99)01233-9Suche 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.Suche in Google Scholar
7 Elsässer, C.: Doctoral Thesis, University of Stuttgart (1990).Suche in Google Scholar
8 Ho, K.M.; Elsässer, C.; Chan, C.T.; Fähnle, M.: J. Phys.: Condens. Matter 4 (1992) 5189.Suche in Google Scholar
9 Meyer, B.: Doctoral Thesis, University of Stuttgart (1998).Suche 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).Suche in Google Scholar
11 Ochs, T.: Doctoral Thesis, University of Stuttgart (2000).Suche in Google Scholar
12 Ochs, T.; Köstlmeier, S.; Elsässer, C.: Integrated Ferroelectrics 32 (2001) 267.10.1080/10584580108215697Suche 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-AA3.4.1Suche in Google Scholar
14 Padilla, J.; Vanderbilt, D.: Surf. Sci. 418 (1998) 64.10.1016/S0039-6028(98)00670-0Suche in Google Scholar
15 Ceperley, D.M.; Alder, B.J.: Phys. Rev. Lett. 45 (1980) 566.10.1103/PhysRevLett.45.566Suche in Google Scholar
16 Perdew, J.P.; Zunger, A.: Phys. Rev. B 23 (1981) 5048.10.1103/PhysRevB.23.5048Suche in Google Scholar
17 Hamann, D.R.; Schlüter, M.; Chiang, C.: Phys. Rev. Lett. 43 (1979) 1494.10.1103/PhysRevLett.43.1494Suche in Google Scholar
18 Vanderbilt, D.: Phys. Rev. B 32 (1985) 8412.10.1103/PhysRevB.32.8412Suche in Google Scholar
19 Marinopoulos, A.G.; Elsässer, C.: Acta mater. 48 (2000) 4375.10.1016/S1359-6454(00)00224-XSuche in Google Scholar
20 Hutt, S.; Köstlmeier, S.; Elsässer, C.: J. Phys. Condens. Matter 13 (2001) 3949.10.1088/0953-8984/13/18/305Suche in Google Scholar
21 Moreno, J.; Soler, J.M.: Phys. Rev. B 45 (1992) 13891.10.1103/PhysRevB.45.13891Suche in Google Scholar PubMed
22 Fu, C.-L.; Ho, K.-M.; Phys. Rev. B 28 (1983) 5480.10.1103/PhysRevB.28.5480Suche in Google Scholar
23 Elsässer, C.; Fähnle, M.; Chan, C.T.; Ho, K.M.: Phys. Rev. B 49 (1994) 13975.10.1103/PhysRevB.49.13975Suche in Google Scholar
24 Finnis, M.W.: J. Phys.: Condens. Matter 8 (1996) 5811.Suche in Google Scholar
25 Musolino, V.; Dal Corso, A.; Selloni, A.: Phys. Rev. Lett. 83 (1999) 2761.10.1103/PhysRevLett.83.2761Suche in Google Scholar
26 Rao, F.; Kim, M.; Freeman, A.J.; Tang, S.; Anthony, M.: Phys. Rev. B 55 (1997) 13953.10.1103/PhysRevB.55.13953Suche in Google Scholar
27 Meyer, B.; Padilla, J.; Vanderbilt, D.: Faraday Discussions 114 (1999) 395.10.1039/a903029hSuche in Google Scholar
28 Asthagiri A.; Sholl, D.S.: J. Chem. Phys., submitted (2001).Suche in Google Scholar
29 van Benthem, K.; Elsässer, C.; French, R.H.: J. Appl. Phys. 90 (2001) 6156.10.1063/1.1415766Suche in Google Scholar
30 van Benthem, K.: Doctoral Thesis, University of Stuttgart (2002).Suche in Google Scholar
31 Sutton, A.P.: Electronic Structure of Materials, Clarendon Press, Oxford (1993).Suche in Google Scholar
32 Vitos, L.; Ruban, A.V.; Skriver, H.; Kollar, J.: Surf. Sci. 411 (1998) 186.10.1016/S0039-6028(98)00363-XSuche in Google Scholar
33 Bogicevic, A.; Jennison, D.R.: Phys. Rev. Lett. 82 (1999) 4050.10.1103/PhysRevLett.82.4050Suche in Google Scholar
© 2002 Carl Hanser Verlag, München
Artikel in diesem Heft
- Frontmatter
- Editorial
- Editorial
- Max-Planck-Institut für Metallforschung
- Articles/Aufsätze
- Towards a micromechanical understanding of biological surface devices
- Solid state phase transformation kinetics: a modular transformation model
- Electronic structure investigations of Ni and Cr films on (100)SrTiO3 substrates using electron energy-loss spectroscopy
- Surface magnetization reversal of sputtered CrO2
- Magnetic imaging with full-field soft X-ray microscopy
- Dislocation dynamics in sub-micron confinement: recent progress in Cu thin film plasticity
- Fatigue behavior of polycrystalline thin copper films
- Grain growth in magnetron-sputtered nickel films
- Thin Pd films on SrTiO3 (001) substrates: ab initio local-density-functional theory
- Coupled grain boundary and surface diffusion in a polycrystalline thin film constrained by substrate
- Gallium segregation at grain boundaries in aluminium
- Current work at the Stuttgart UHV diffusion bonding facility
- Bonding between Cu and α-Al2O3
- Compressive deformation of niobium sandwich-bonded to alumina
- SiO2-coated carbon nanotubes: theory and experiment
- Simulation of solidification structures of binary alloys
- Gaseous nitriding of iron-chromium alloys
- Deposition of ceramic materials from aqueous solution induced by organic templates
- Notifications/Mitteilungen
- Personen
- Books
- Information
- DGM Further Training
Artikel in diesem Heft
- Frontmatter
- Editorial
- Editorial
- Max-Planck-Institut für Metallforschung
- Articles/Aufsätze
- Towards a micromechanical understanding of biological surface devices
- Solid state phase transformation kinetics: a modular transformation model
- Electronic structure investigations of Ni and Cr films on (100)SrTiO3 substrates using electron energy-loss spectroscopy
- Surface magnetization reversal of sputtered CrO2
- Magnetic imaging with full-field soft X-ray microscopy
- Dislocation dynamics in sub-micron confinement: recent progress in Cu thin film plasticity
- Fatigue behavior of polycrystalline thin copper films
- Grain growth in magnetron-sputtered nickel films
- Thin Pd films on SrTiO3 (001) substrates: ab initio local-density-functional theory
- Coupled grain boundary and surface diffusion in a polycrystalline thin film constrained by substrate
- Gallium segregation at grain boundaries in aluminium
- Current work at the Stuttgart UHV diffusion bonding facility
- Bonding between Cu and α-Al2O3
- Compressive deformation of niobium sandwich-bonded to alumina
- SiO2-coated carbon nanotubes: theory and experiment
- Simulation of solidification structures of binary alloys
- Gaseous nitriding of iron-chromium alloys
- Deposition of ceramic materials from aqueous solution induced by organic templates
- Notifications/Mitteilungen
- Personen
- Books
- Information
- DGM Further Training
