2026-04-17T00:41:31Zhttps://recercat.cat/oai/request

oai:recercat.cat:2445/1758272025-12-04T20:55:43Zcom_2072_1057col_2072_478796col_2072_478917

00925njm 22002777a 4500 dc Hmok, HLinh author Martínez-Aguilar, E. author Ribas Ariño, Jordi author Siqueiros, J. M. author Sanchez Llamazares, José Luis author Raymond Herrera, Oscar author 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. Ferromagnetisme Estructura electrònica Teoria del funcional de densitat Ferromagnetism Electronic structure Density functionals Effect of La3+/Sr2+ ordering on the magnetic properties of La2/3Sr1/3MnO3 by first principles calculations