On the calculation of crystal field parameters using Wannier functions

Abstract

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 the crystal field by constructing sets of Wannier functions incorporating different levels of hybridization. We demonstrate this method using SrVO${}_3$ as a generic example of a transition metal oxide. We then calculate trends in the crystal field splitting for two series of hypothetical tetragonally distorted perovskite oxides and discuss the relation between the calculated "electro-static" contribution to the crystal field and the simple point charge model. Finally, we apply our method to the charge disproportionated 5$d$ electron system CsAuCl${}_3$. We show that the negative charge transfer energy in this material leads to a reversal of the $p$-$d$ ligand contribution to the crystal field splitting such that the $e_g$ states of the nominally Au${}^{3+}$ cation are energetically lower than the corresponding $t_{2g}$ states.

12 pages, 9 figures

References in corpus (5)

• Dynamical Mean-Field Theory within an Augmented Plane-Wave Framework: Assessing Electronic Correlations in the Iron Pnictide LaFeAsO
• Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials
• Lattice Distortion and Magnetism of 3d-$t_{2g}$ Perovskite Oxides
• Crystal-field splitting for low symmetry systems in ab initio calculations

Cited by in corpus (9)

• Strain-Induced Magnetic Anisotropy in Epitaxial Thin Films of the Spinel CoCr${}_2$O${}_4$
• Effects of the Hubbard U on density functional-based predictions of BiFeO${}_3$ properties
• Importance of ligand on-site interactions for the description of Mott-insulators in DFT+DMFT
• Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT
• Spin-orbit and anisotropic strain effects on the electronic correlations of Sr${}_2$RuO${}_4$
• A Unified Picture of Lattice Instabilities in Metallic Transition Metal Dichalcogenides
• Crystal Field Effect and Electric Field Screening in Multilayer Graphene with and without Twist
• Crystal field effects in the zig-zag chain compound SrTm${}_2$O${}_4$
• The origin and scarcity of breathing pyrochlore lattices in spinel oxides