Crystal field and magnetism with Wannier functions: Orthorhombic rare-earth manganites

The crystal field parameters of seven R3+ ions (R=Pr, Nd, Sm, Eu, Gcl, Tb, Dy) in RMnO3 perovskites were calculated using the combination of the band structure and Wannier function calculations. Inserting the crystal field obtained in this way, in the atomic-like problem, which takes into account also the electronelectron correlation, the spin-orbit coupling and the Zeeman interaction, the splitting of the multiplets by the crystal field and the magnetic properties of the R3-ions were obtained. The calculation is compared with the available experimental results. (C) 2014 Elsevier B.V. All rights reserved,