Published August 17, 2002
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Ab initio Calculations for SrTiO_3 (100) Surface Structure
- Other:
- Cohen, R. E.
Chicago
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Abstract
Results of detailed calculations for SrTiO_3 (100) surface relaxation and the electronic structure for the two different terminations (SrO and TiO_2) are discussed. These are based on ab initio Hartree-Fock (HF) method with electron correlation corrections and Density Functional Theory (DFT) with different exchange-correlation functionals, including hybrid (B3PW, B3LYP) exchange techniques. Results are compared with previous ab initio plane wave LDA calculations. All methods agree well on both surface energies and on atomic displacements. Considerable increase of Ti[Single Bond]O chemical bond covalency nearby the surface is predicted, along with a gap reduction, especially for the TiO_2 termination.
Additional Information
© 2002 American Institute of Physics. Issue Date: 17 August 2002. This study was partly supported by DFG and European Center of Excellence in Advanced Material Research and Technology in Riga, Latvia (contract No. ICA-I-CT-2000-7007 to EK). Authors are indebted to A. Shluger, C. Pisani, A.M. Stoneham for fruitful discussions.Attached Files
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Additional details
- Eprint ID
- 27602
- Resolver ID
- CaltechAUTHORS:20111103-091925621
- DFG
- European Center for Excellence in Advanced Material Research and Technology
- ICA-I-CT-2000-7007 to EK
- Created
-
2011-11-03Created from EPrint's datestamp field
- Updated
-
2021-11-09Created from EPrint's last_modified field
- Series Name
- AIP Conference Proceedings
- Series Volume or Issue Number
- 626