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

• We calculated the crystal field of rare earth in seven orthorhombic manganites.
• The calculation contains a single free parameter characterizing hybridization.
• Atomic-like calculation is used to determine multiplet splitting and magnetism.
• Theory is in fair agreement with the available experimental results.

The crystal field parameters of seven R3+ ions (R=Pr, Nd, Sm, Eu, Gd, 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 electron–electron 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.