Monitoring LaMnO3 Jahn-Teller distortion via electric-field gradient ab initio calculations

Autor(es)

Lopes, A. M. L. ; Teixeira, R. C. ; Moreira, R. P. ; Petrilli, H. M. ; Assali, L. V. C. ; Araujo, J. P.

• Tipo de documento: Artigo Científico
• Fonte: ELECTRONIC STRUCTURE; v. 1, n. 4, p. 10-pg., 2019-12-01.

Resumo

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)

• Processo FAPESP: 18/07760-4 - Instabilidades de rede funcionais em perovskitas naturalmente estruturadas
• Beneficiário: Helena Maria Petrilli
• Modalidade de apoio: Auxílio à Pesquisa - Regular