Year: 2012
Type: article
Abstract: The electronic and magnetic structures of orthorhombic perovskites RE–TM–O3 (RE = Eu, Gd, Tb and RE = Mn, Fe, Co) are studied using ab initio density functional theory in the local density approximation (LDA) with the on-site Hubbard Ueff parameter (LDA + U). To show rare earth (RE) and transition metal (TM) cations effect, we have analyzed the structural parameters, charge and spin densities and partial densities of states. We have also shown how the results can be made relatively sensitive to the choice of cation and to ion size. Valence electronic structures obtained from subsequent LDA + U calculations are compared and discussed.
Source: Results in Physics
Authors: D. Mekam, S. Kacimi, M. Djermouni, M. Azzouz, A. Zaoui
Institution: Université Djilali de Sidi Bel Abbès
Language: English
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $1,920
OpenAlex ID: W2029009809