Ab initio ligand field approach to determine electronic multiplet properties

Abstract

A method is developed to calculate the ligand field (LF) parameters and the multiplet spectra of local magnetic centers with open $d$- and $f$-shells in solids in a parameter-free way. This method proceeds from density functional theory and employs Wannier projections of nonmagnetic band structures onto local $d$- or $f$-orbitals. Energies of multiplets and optical, as well as X-ray spectra are determined by exact numerical diagonalization of a local Hamiltonian describing Coulomb, LF, and spin-orbit interactions. The method is tested for several 3$d$- and 5$f$-compounds for which the LF parameters and multiplet spectra are experimentally well known. In this way, we obtain good agreement with experiment for La${}_2$NiO${}_4$, CaCuO${}_2$, Li${}_2$CuO${}_2$, ZnO:Co, and UO${}_2$.

arXiv comment18 pages, 8 figures

References in corpus (29)

• Ferromagnetism in semiconductors and oxides: prospects from a ten years' perspective
• Quantum Spin Liquids
• Multiplet ligand-field theory using Wannier orbitals
• Similarities and differences between infinite-layer nickelates and cuprates and implications for superconductivity
• Kitaev Spin Liquid in 3d Transition Metal Compounds
• Tight-binding models for the new iron based superconductor materials
• Spinodal nanodecomposition in magnetically doped semiconductors
• Resonant X-rays at the Cu L-edge as a momentum dependent probe of the magnetic excitation spectrum in cuprates
• One-Dimensional Magnetism
• Energy and symmetry of $dd$ excitations in undoped layered cuprates measured by Cu $L_3$ resonant inelastic x-ray scattering
• Many-body Electronic Structure of NdNiO${}_2$ and CaCuO${}_2$
• Possible itinerant excitations and quantum spin state transitions in the effective spin-1/2 triangular-lattice antiferromagnet Na${}_2$BaCo(PO${}_4$)${}_2$
• Crystal field with Wannier functions: Application to rare-earth aluminates
• The magnetic structure of Li2CuO2: from ab initio calculations to macroscopic simulations
• Electron-lattice interactions strongly renormalize the charge transfer energy in the spin-chain cuprate Li${}_2$CuO${}_2$
• Determining the Short-Range Spin Correlations in Cuprate Chain Materials with Resonant Inelastic X-ray Scattering
• Highly Dispersive Spin Excitations in the Chain Cuprate Li2CuO2
• Doping Dependence of Collective Spin and Orbital Excitations in Spin 1 Quantum Antiferromagnet La${}_{2-x}$Sr${}_x$NiO${}_4$ Observed by X-rays
• Saturation field of frustrated chain cuprates: broad regions of predominant interchain coupling
• Magnetic Coupling and Single-Ion Anisotropy in Surface-Supported Mn-based Metal-Organic Networks
• Structure, phonons, and orbital degrees of freedom in Fe${}_2$Mo${}_3$O${}_8$
• Crystal field theory of Co${}^{2+}$ in doped ZnO
• Temperature dependent optical conductivity of undoped cuprates with weak exchange
• Probing inter- and intrachain Zhang-Rice excitons in Li${}_2$CuO${}_2$ and determining their binding energy
• Self-consistent density functional calculations of the crystal field levels in lanthanide and actinide dioxides
• Lieb-Mattis ferrimagnetism in diluted magnetic semiconductors
• Comment on `Oxygen vacancy-induced magnetic moment in edge-sharing CuO${}_2$ chains of Li${}_2$CuO${}_2$'
• Orbital breathing effects in the computation of x-ray d-ion spectra in solids by ab initio wave-function-based methods
• Crystal field calculations for transition metal ions by application of an opposing potential

Cited by in corpus (1)

• Frustration enhanced by Kitaev exchange in a ${\tilde{\mathbf{j}}}_{\text{eff}}=\frac{1}{2}$ triangular antiferromagnet