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Biquadratic and ring exchange interactions in orthorhombic perovskite manganites
Natalya S. Fedorova, Claude Ederer, Nicola A. Spaldin +1
We use ab initio electronic structure calculations within the generalized gradient approximation (GGA+U) to density functional theory (DFT) to determine the microscopic exchange in…
The potentially multiferroic Aurivillius phase BiFeTiO: cation site preference, electric polarization, and magnetic coupling from first principles
Axiel Yaël Birenbaum, Claude Ederer
We study the structural, ferroelectric, and magnetic properties of the potentially multiferroic Aurivillius phase material BiFeTiO using first principles electronic…
Electrocaloric effect in BaTiO: a first-principles-based study on the effect of misfit strain
Madhura Marathe, Claude Ederer
We address the question of how the electrocaloric effect in epitaxial thin films of the prototypical ferroelectric BaTiO is affected by the clamping to the substrate and by sub…
On the calculation of crystal field parameters using Wannier functions
Andrea Scaramucci, Jens Ammann, Nicola A. Spaldin +1
We discuss the calculation of crystal field splittings using Wannier functions and show how the ligand field contributions can be separated from the bare Coulomb contribution to th…