First-principles calculations on electronic properties of LaNiO3 in solid oxide fuel cell cathodes
tr. 25-29
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oai:112.137.131.14:VNU_123-605542017-12-05T20:02:03Z First-principles calculations on electronic properties of LaNiO3 in solid oxide fuel cell cathodes Pham, Ba Duy Nguyen, Duy Huy Bach, Thanh Cong Solid oxide fuel cell density functional theory LaNiO 3 perovskite electronic structures, strain. tr. 25-29 First-principles calculations based on the density functional theory are used to study the electronic structure of LaNiO3 perovskite for application of cathode material in solid oxide fuel cell. Our results show that bulk LaNiO3 exhibits metallic behavior. For 1x1x1 LaNiO3 unit cell, increasing in-plane strain leads to the increase in the density of states (DOS) at the Fermi level. On the other hand, the DOS at the Fermi level for 2x2x2 LaNiO3 supercell first increases with the strain up to 3% and then decreases for larger values of the strain. The difference between the electronic structure of the 2x2x2 supercell and that of the 1x1x1 unit cell is attributed to the rotations of NiO6 octahedra. 2017-12-05T08:01:39Z 2017-12-05T08:01:39Z 2017 Article 2588-1124 http://repository.vnu.edu.vn/handle/VNU_123/60554 other Tập 33;Số 3 application/pdf ĐHQGHN |
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Vietnam National University, Hanoi |
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Solid oxide fuel cell density functional theory LaNiO 3 perovskite electronic structures, strain. |
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Solid oxide fuel cell density functional theory LaNiO 3 perovskite electronic structures, strain. Pham, Ba Duy Nguyen, Duy Huy Bach, Thanh Cong First-principles calculations on electronic properties of LaNiO3 in solid oxide fuel cell cathodes |
| description |
tr. 25-29 |
| format |
Article |
| author |
Pham, Ba Duy Nguyen, Duy Huy Bach, Thanh Cong |
| author_facet |
Pham, Ba Duy Nguyen, Duy Huy Bach, Thanh Cong |
| author_sort |
Pham, Ba Duy |
| title |
First-principles calculations on electronic properties of LaNiO3 in solid oxide fuel cell cathodes |
| title_short |
First-principles calculations on electronic properties of LaNiO3 in solid oxide fuel cell cathodes |
| title_full |
First-principles calculations on electronic properties of LaNiO3 in solid oxide fuel cell cathodes |
| title_fullStr |
First-principles calculations on electronic properties of LaNiO3 in solid oxide fuel cell cathodes |
| title_full_unstemmed |
First-principles calculations on electronic properties of LaNiO3 in solid oxide fuel cell cathodes |
| title_sort |
first-principles calculations on electronic properties of lanio3 in solid oxide fuel cell cathodes |
| publisher |
ĐHQGHN |
| publishDate |
2017 |
| url |
http://repository.vnu.edu.vn/handle/VNU_123/60554 |
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1680963017447047168 |