Electronic Structure of Strongly Correlated f-electron Rare-earth Metals Using Density Functional Theory and Dynamical Mean Field Theory

Rare-earth (RE) elements are found in a wide range of functional materials with diverse applications.  The localized f orbitals of the RE element play a crucial role in determining electronic correlations. However, the computational material design of such strongly correlated materials is challenging in modern condensed matter physics since it requires the development of more accurate methodologies beyond density functional theory (DFT). The main issue in the f-electron system is the understanding of the localization-delocalization transition occurring on different RE materials. The present talk will discuss dynamical mean-field theory (DMFT) combined with DFT electronic structure of strongly correlated f-electron RE metals such as Sm (4f⁶), Gd (4f⁷) and Dy (4f¹⁰). Here, I use the DMFT+DFT method implemented using the maximally localized Wannier function as the local basis set and combining various DFT codes to study the electronic properties of these materials.  Our results will also be compared to other DMFT+DFT codes employing different local basis sets and DFT implementations.