Orbital breathing effects in the computation of x-ray d-ion spectra in solids by ab initio wave-function-based methods

Abstract

In existing theoretical approaches to core-level excitations of transition-metal ions in solids relaxation and polarization effects due to the inner core hole are often ignored or described phenomenologically. Here we set up an ab initio computational scheme that explicitly accounts for such physics in the calculation of x-ray absorption and resonant inelastic x-ray scattering spectra. Good agreement is found with experimental transition-metal $L$-edge data for the strongly correlated $d^9$ cuprate Li${}_2$CuO${}_2$, for which we determine the absolute scattering intensities. The newly developed methodology opens the way for the investigation of even more complex $d^n$ electronic structures of group VI B to VIII B correlated oxide compounds.

References in corpus (12)

• Spin-Orbital Separation in the quasi 1D Mott-insulator Sr2CuO3
• Spin excitations in a single La${}_2$CuO${}_4$ layer
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• Magnetic state of pyrochlore Cd2Os2O7 emerging from strong competition of ligand distortions and longer-range crystalline anisotropy
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• Electron correlation effects in diamond: a wave-function quantum chemistry study of the quasiparticle band structure
• Dynamic Hubbard model for solids with hydrogen-like atoms

Cited by in corpus (7)

• Unraveling the orbital physics in a canonical orbital system KCuF${}_3$
• The color center singlet state of oxygen vacancies in TiO${}_2$
• Excitation Pathways in Resonant Inelastic X-Ray Scattering of Solids
• Spin-reversal energy barriers of 305 K for Fe${}^{2+}$ $d^6$ ions with linear ligand coordination
• Ab initio ligand field approach to determine electronic multiplet properties
• Electronic excitations and spin interactions in chromium trihalides from embedded many-body wavefunctions
• Interplay of electron correlations, spin-orbit couplings, and structural effects for Cu centers in the quasi-two-dimensional magnet InCu${}_{2/3}$V${}_{1/3}$O${}_3$