Journal
LOW TEMPERATURE PHYSICS
Volume 48, Issue 1, Pages 80-88Publisher
AIP Publishing
DOI: 10.1063/10.0008968
Keywords
ab initio calculations; ABO(3) perovskite surfaces; B3PW; B3LYP; surface energies
Categories
Funding
- Latvian Council of Science [LZP-2018/1-0147, LZP-2020/2-0009]
- National Academy of Sciences of Ukraine project Functional properties of materials prospective for nanotechnologies [0120U100858]
- European Union [739508, CAMART2]
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The paper presents the results of ab initio calculations for the surfaces of perovskites SrTiO3, BaTiO3, PbTiO3, and SrZrO3. It shows that the upper layer atoms relax inwards towards the bulk on the (001) surface, and the second layer atoms relax upwards. The surface energies for AO and BO2-terminations on the (001) surfaces are almost equal, while the surface energies for AO(3) and B-terminated (111) surfaces are quite different.
The paper presents and discusses the results of our performed ab initio calculations for perovskites SrTiO3, BaTiO3, PbTiO3, and SrZrO3 (001) and (111) surfaces by means of the hybrid B3PW or B3LYP description of exchange and correlation. According to our performed ab initio calculations for SrTiO3, BaTiO3, PbTiO3, and SrZrO3 (001) surfaces, in most cases, the upper layer atoms relax inwards, towards the bulk, and the second layer atoms relax upwards. The SrTiO3, BaTiO3, PbTiO3, and SrZrO3 (001) surface energies for AO and BO2-terminations are almost equal. Just opposite, our calculated surface energies for both AO(3) and B-terminated (111) surfaces are quite different. Our calculated SrTiO3, BaTiO3, PbTiO3, and SrZrO3 (111) surface energies always are considerably larger than the (001) surface energies. The SrTiO3, BaTiO3, PbTiO3, and SrZrO3 bulk Ti-O (Zr-O) chemical bond covalency increases near their BO2-terminated (001) as well as AO(3)-terminated (111) surfaces. We discussed systematic trends in SrTiO3, BaTiO3, PbTiO3, and SrZrO3 bulk and (001) surface F center ab initio calculations.
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