Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
8158140 | Journal of Magnetism and Magnetic Materials | 2013 | 8 Pages |
Abstract
First-principles calculations have been performed to study the (001) surfaces of half-metallic cubic BaCrO3 with BaO and CrO2 terminations by employing density function theory under the generalized gradient approximation (GGA)+U (Hubbard parameter). Surface relaxations reveal that the CrO2-terminated surface could be rougher than the BaO-terminated surface and an oscillatory (â+â) damping (|Îd12|>|Îd23|>|Îd34|) relaxation phenomenon appears for both the BaO-termination and the CrO2-termination. Meanwhile, the grand thermodynamic potential F indicates that only the BaO-terminated surface can exist steadily in the range of the accessible values of the CrO2 chemical potential. The electronic structure calculations predict that BaO-terminated surface preserves the bulk's half-metallic property. For the CrO2-terminated surface, surface states can be identified which result in the deterioration of its half-metallicity.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
N. Liu, K.L. Yao, G.Y. Gao, J.B. Liu,