We present ab initio calculations of electronic structure and Coulomb interaction parameters for lanthanides, from Ce to Lu. We use a self-consistent scheme based on the density functional theory (DFT)+U and constrained random-phase approximation (cRPA) methods, as implemented in the abinit code. We study more particularly the self-consistent values for the interaction parameters. We show that a realistic self-consistent calculation of the electronic structure and interaction parameters is not always possible. We discuss the possible improvements.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics