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Atomistic simulation of SrTiO3(001) surface relaxation

Heifets, Eugene and Dorfman, Simon and Fuks, David and Kotomin, Eugene and Gordon, Alex (1998) Atomistic simulation of SrTiO3(001) surface relaxation. Journal of Physics: Condensed Matter, 10 (21). L347-L353. ISSN 0953-8984.

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The (001) surface relaxation of the cubic perovskite SrTiO3 crystal has been studied using the shell model. The positions of atoms in several surface layers embedded in the electrostatic field of the remainder of the crystal are calculated. We show that Ti4+, Sr2+ and O2- ions in six near-surface layers are displaced differently from their crystalline sites which leads to the creation of so-called surface rumpling, a dipole moment, and an electric field in the near-surface region. Calculated atomic displacements are compared with LEED experimental data.

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Additional Information:© 1998 IOP Publishing Ltd. Received 26 March 1998, Print publication: Issue 21 (1 June 1998). The authors thank Dr Julian Gale, Dr David Gay, and Dr Andrew Rohl from the Royal Institution of Great Britain for supplying us with their computer codes GULP and MARVINS, used in our study. This research was supported by grant No 94-00044 from the United States–Israel Binational Science Foundation (BSF), Jerusalem, Israel, and by the Special Programme of the Israel Ministry of Absorption. EK was supported by the Latvian National Programme on New Materials in Microelectronics. Lastly, AG acknowledges the Haifa University Fund for Research Promotion for partial support of his study.
Funding AgencyGrant Number
Binational Science Foundation (USA-Israel)94-00044
Israel Ministry of AbsorptionUNSPECIFIED
Latvian National Programme on New Materials in MicroelectronicsUNSPECIFIED
Haifa UniversityUNSPECIFIED
Issue or Number:21
Record Number:CaltechAUTHORS:EIjpcm98
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Deposited On:12 Jul 2005
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