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Ab initio calculations for the polar (0 0 1) surfaces of YAlO3.

Authors :
Eglitis, Roberts I.
Popov, A.I.
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]

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