Universitat de Barcelona
2021-03-26T10:07:32Z
2022-02-04T06:10:20Z
2020-02-04
2021-03-26T10:07:32Z
In this work, using DFT + U formalism, we investigate the effect of order-disorder in the A-site occupation byLa3+and Sr2+on the stability of the ferromagnetic order in La2/3Sr1/3MnO3with−Rc3symmetry. To date, adetailed theoretical discussion of such phenomenon, using a combination of different representations of theelectronic structure, is still missing in the Literature. We employed structural models consisting of 120 atomsupercells constructed according to the precise stoichiometry of the compound. Two configurations, describingrandomized and ordered occupation of the La3+/Sr2+ions, were evaluated. We demonstrate that the ferro-magnetic arrangement of La2/3Sr1/3MnO3with randomly distributed La3+and Sr2+ions is more stable. In suchconfiguration wefind that the Mn3+and Mn4+ions are not distinguished, favoring the double-exchange me-chanism, enhanced by the higher degree of covalence in the MneO bonds near the Fermi level between thespin-upMn-egorbitals and the O-porbitals.
Article
Versió acceptada
Anglès
Ferromagnetisme; Estructura electrònica; Teoria del funcional de densitat; Ferromagnetism; Electronic structure; Density functionals
Elsevier B.V.
Versió postprint del document publicat a: https://doi.org/10.1016/j.commatsci.2020.109575
Computational Materials Science, 2020, vol. 177, p. 109575
https://doi.org/10.1016/j.commatsci.2020.109575
cc-by-nc-nd (c) Elsevier B.V., 2020
http://creativecommons.org/licenses/by-nc-nd/3.0/es
