Calculations of atomic and electronic structure for (100) surfaces of SrTiO3 perovskite
Autor(en): | Eglitis, R.I. Heifets, E. Kotomin, E.A. Borstel, G. |
Stichwörter: | Chemical bonds; Crystal atomic structure; Electronic structure; Ferroelectricity; Lattice constants; Low energy electron diffraction; Probability density function; Reflection high energy electron diffraction; Strontium compounds; Thin films, Medium energy ion scattering (MEIS), Perovskite | Erscheinungsdatum: | 2002 | Herausgeber: | Materials Research Society | Journal: | Materials Research Society Symposium - Proceedings | Volumen: | 718 | Startseite: | 305 | Seitenende: | 310 | Zusammenfassung: | We present and discuss main results of the calculations for the surface relaxation and rumpling of SrTiO3 surfaces with TiO2 and SrO terminations using a wide variety of methods of modern computational physics and chemistry, including the shell model (SM) and ab initio methods based on Hartree-Fock (HF) and Density Functional Theory (DFT). The HF and DFT formalisms with different exchange-correlation functionals are implemented into Crystal-98 computer code using a Gaussian-type basis set. We demonstrate that a hybrid B3PW formalism gives the best results for the bulk SrTiO3 properties. Results are compared with previous ab initio plane-wave LDA calculations and LEED experiments. Our calculations demonstrate an increase of the covalency effects between Ti and O atoms near the surface. |
Beschreibung: | Conference of Perovskite Materials ; Conference Date: 1 April 2002 Through 5 April 2002; Conference Code:60422 |
ISSN: | 02729172 | DOI: | 10.1557/proc-718-d10.16 | Externe URL: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-0036448360&doi=10.1557%2fproc-718-d10.16&partnerID=40&md5=9df72d45851b2cfeb82b8362f9d250c4 |
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