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Ab initio calculations for the polar (0 0 1) surfaces of YAlO3.
- Source :
-
Nuclear Instruments & Methods in Physics Research Section B . Nov2018, Vol. 434, p1-5. 5p. - Publication Year :
- 2018
-
Abstract
- Abstract The results of ab initio calculations of polar YAlO 3 (0 0 1) surfaces by means of a hybrid B3LYP exchange-correlation functional as it is implemented in the CRYSTAL computer code are presented. Both polar YO and AlO 2 -terminations of the cubic YAlO 3 (0 0 1) surface were considered. We performed relaxation of atoms on the upper three layers of both YO and AlO 2 -terminated YAlO 3 (0 0 1) surfaces using in our calculations slabs containing 22 and 23 atoms as well as 9 layers, respectively. We predict a significant increase of the Al-O chemical bond covalency on the AlO 2 -terminated YAlO 3 (0 0 1) surface with respect to the YAlO 3 bulk. Our calculated YO and AlO 2 -terminated YAlO 3 polar (0 0 1) surface energies are considerably larger than the related structure ABO 3 perovskite neutral (0 0 1) surface energies, but comparable with ABO 3 perovskite polar (0 1 1) surface energies. Our calculated optical band gap near the YO-terminated YAlO 3 (0 0 1) surface is decreased, but near the AlO 2 -terminated (0 0 1) surface is increased with respect to the calculated YAlO 3 bulk optical band gap. [ABSTRACT FROM AUTHOR]
- Subjects :
- *YTTRIUM compounds
*CHEMICAL bonds
*SURFACE energy
*ATOMS
*RELAXATION phenomena
Subjects
Details
- Language :
- English
- ISSN :
- 0168583X
- Volume :
- 434
- Database :
- Academic Search Index
- Journal :
- Nuclear Instruments & Methods in Physics Research Section B
- Publication Type :
- Academic Journal
- Accession number :
- 131788056
- Full Text :
- https://doi.org/10.1016/j.nimb.2018.07.032