| Full text | |
| Author(s): |
Lopes, A. M. L.
;
Teixeira, R. C.
;
Moreira, R. P.
;
Petrilli, H. M.
;
Assali, L. V. C.
;
Araujo, J. P.
Total Authors: 6
|
| Document type: | Journal article |
| Source: | ELECTRONIC STRUCTURE; v. 1, n. 4, p. 10-pg., 2019-12-01. |
| Abstract | |
The electric field gradient (EFG) is studied via ab initio density functional theory calculations for the prototype LaMnO3 manganite under ferromagnetic and A-type antiferromagnetic configurations with different values of on-site Hubbard U potential correction on the Mn-3d states. It is shown that the relaxation of internal atomic positions inhibits fully activated MnO6 Jahn-Teller distortions, as determined by calculating the EFG tensor and the Jahn-Teller distortion parameter.. In fact, a strong correlation between the EFG values, especially at the La site, and the Jahn-Teller distortion was found and used to confirm the importance of an appropriate description of the electron-electron correlations when predicting the ground state properties of LaMnO3 using a GGA + U approximation for the exchange-correlation functional. (AU) | |
| FAPESP's process: | 18/07760-4 - Functional lattice instabilities in naturally layered perovskites |
| Grantee: | Helena Maria Petrilli |
| Support Opportunities: | Regular Research Grants |