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Electronic structure and thermodynamic stability of double-layered SrTiO3(001) surfaces: Ab initio simulations

Heifets, Eugene and Piskunov, Sergei and Kotomin, Eugene A. and Zhukovskii, Yuri F. and Ellis, Donald E. (2007) Electronic structure and thermodynamic stability of double-layered SrTiO3(001) surfaces: Ab initio simulations. Physical Review B, 75 (11). Art. No. 115417. ISSN 1098-0121. doi:10.1103/PhysRevB.75.115417.

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Using the B3PW hybrid exchange-correlation functional within density-functional theory and employing Gaussian-type basis sets, we calculated the atomic and electronic structures and thermodynamic stability of three double-layered (DL) SrTiO3(001) surfaces: (i) SrO-terminated, (ii) TiO2-terminated, and (iii) (2×1) reconstruction of TiO2-terminated SrTiO3(001) recently suggested by Erdman et al. [Nature (London) 419, 55 (2002)]. A thermodynamic stability diagram obtained from first-principles calculations shows that regular TiO2- and SrO-terminated surfaces are the most stable. The stability regions of (2×1) DL TiO2- and DL SrO-terminated surfaces lie beyond the precipitation lines of SrO and TiO2 compounds and thus are less stable with respect to regular SrTiO3(001) surfaces. Analysis of the stability diagram suggests that Sr precipitation on SrTiO3 surface never occurs. Our simulations show a substantial increase of Ti-O covalency on the DL surfaces as compared to the regular surfaces, which are themselves more covalent than the crystalline bulk. The implications of our calculated results for recent experimental observations are discussed.

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Additional Information:©2007 The American Physical Society. (Received 16 October 2006; revised 18 January 2007; published 19 March 2007) The authors thank L. Marks, E. Spohr, R. Konings, and R. Caciuffo for stimulating discussions. This study was supported by the MRSEC program of the National Science Foundation (DMR-0076091). S.P. gratefully acknowledges also funding from the European Social Fund (ESF). This study was also partly supported by the Latvian Research programme on Functional Materials and Technologies for Microelectronics and Photonics (Project No. 05.0005.1.1).
Subject Keywords:thermodynamic properties; strontium compounds; ab initio calculations; density functional theory; Gaussian distribution; surface reconstruction; valency; precipitation; band structure
Issue or Number:11
Record Number:CaltechAUTHORS:HEIprb07
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:7661
Deposited By: Archive Administrator
Deposited On:20 Mar 2007
Last Modified:08 Nov 2021 20:44

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