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Calculations of the atomic and electronic structure for SrTiO3 perovskite thin films |
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| Authors: | E. A. Kotomin R. I. Eglitis J. Maier E. Heifets |
| Affiliation: | a Max Planck Institut für Festkörperforschung, Heisenbergstr., 1, D-70569 Stuttgart, Germany b Institute for Solid State Physics, University of Latvia, 8 Kengaraga str., Riga LV-1063, Latvia c Fachbereich Physik, Universität Osnabrück, D-49069 Osnabrück, Germany d Carnegie Institution of Washington, 5251 Broad Branch Rd., N.W. Washington, DC 20015, USA e California Institute of Technology, MS 252-21, Pasadena, CA 91125, USA |
| Abstract: | The results of calculations of SrTiO3 (100) surface relaxation and rumpling with two different terminations (SrO and TiO2) are presented and discussed. We have used the ab initio Hartree–Fock (HF) method with electron correlation corrections and the density functional theory (DFT) with different exchange–correlation functionals, including hybrid exchange techniques. All methods agree well on surface energies and on atomic displacements, as well as on the considerable increase of covalency effects near the surface. More detailed experiments on surface rumpling and relaxation are necessary for further testing of theoretical predictions. |
| Keywords: | ABO3 perovskites Surfaces Atomic and electronic structure ab initio calculations |
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