Systematic trends in (001) surface ab initio calculations of ABO3 perovskites
Joint Authors
Source
Journal of Saudi Chemical Society
Issue
Vol. 22, Issue 4 (31 May. 2018), pp.456-468, 13 p.
Publisher
Publication Date
2018-05-31
Country of Publication
Saudi Arabia
No. of Pages
13
Main Subjects
Abstract EN
By means of the hybrid exchange–correlation functionals, as it is implemented in the CRYSTAL computer code, ab initio calculations for main ABO3 perovskite (001) surfaces, namely SrTiO3, BaTiO3, PbTiO3, CaTiO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3, were performed.
For ABO3 perovskite (001) surfaces, with a few exceptions, all atoms of the upper surface layer relax inward, all atoms of the second surface layer relax outward, and all third layer atoms, again, inward.
The relaxation of (001) surface metal atoms for ABO3 perovskite upper two surface layers for both AO and BO2-terminations, in most cases, are considerably larger than that of oxygen atoms, what leads to a considerable rumpling of the outermost plane.
The ABO3 perovskite (001) surface energies always are smaller than the (011) and especially (111) surface energies.
The ABO3 perovskite AO and BO2-terminated (001) surface band gaps always are reduced with respect to the bulk values.
The B–O chemical bond population in ABO3 perovskite bulk always are smaller than near the (001) and especially (011) surfaces.
American Psychological Association (APA)
Eglitis, R. I.& Popov, A. I.. 2018. Systematic trends in (001) surface ab initio calculations of ABO3 perovskites. Journal of Saudi Chemical Society،Vol. 22, no. 4, pp.456-468.
https://search.emarefa.net/detail/BIM-835399
Modern Language Association (MLA)
Eglitis, R. I.& Popov, A. I.. Systematic trends in (001) surface ab initio calculations of ABO3 perovskites. Journal of Saudi Chemical Society Vol. 22, no. 4 (May. 2018), pp.456-468.
https://search.emarefa.net/detail/BIM-835399
American Medical Association (AMA)
Eglitis, R. I.& Popov, A. I.. Systematic trends in (001) surface ab initio calculations of ABO3 perovskites. Journal of Saudi Chemical Society. 2018. Vol. 22, no. 4, pp.456-468.
https://search.emarefa.net/detail/BIM-835399
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 467-468
Record ID
BIM-835399