We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme uses, as input for the DMFT calculations, a tight-binding Hamiltonian obtained from the plane-wave calculations by projection onto atomic-centered symmetry-constrained Wannier functions for the correlated orbitals. We apply this scheme to two prototype systems: a paramagnetic correlated metal, SrVO3, and a paramagnetic correlated system, V2O3, which exhibits a metal-insulator transition. Comparisons with available linear-muffin-tin-orbital (LMTO) plus DMFT calculations demonstrate the suitability of the joint DMFT pseudopotential plane-wave approach to describe the electronic properties of strongly correlated materials. This opens the way to future developments using the pseudopotential plane-wave DMFT approach to address total-energy properties, such as structural properties.
LDA plus DMFT implemented with the pseudopotential plane-wave approach
2008
Abstract
We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme uses, as input for the DMFT calculations, a tight-binding Hamiltonian obtained from the plane-wave calculations by projection onto atomic-centered symmetry-constrained Wannier functions for the correlated orbitals. We apply this scheme to two prototype systems: a paramagnetic correlated metal, SrVO3, and a paramagnetic correlated system, V2O3, which exhibits a metal-insulator transition. Comparisons with available linear-muffin-tin-orbital (LMTO) plus DMFT calculations demonstrate the suitability of the joint DMFT pseudopotential plane-wave approach to describe the electronic properties of strongly correlated materials. This opens the way to future developments using the pseudopotential plane-wave DMFT approach to address total-energy properties, such as structural properties.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
