Investigation of the vanadium L23-edge x-ray absorption spectrum of SrVO3 using configuration interaction calculations: Multiplet, valence, and crystal-field effects
Abstract
Configuration interaction cluster calculations have been performed to investigate the electronic structure of orthorhombic distorted SrVO3 compound, where a considerable tetragonal crystal-field splitting of larger than 180 meV for t2 g orbital levels is suggested for the good consistence between the simulated and the experimental spectral line shape. This supports the crystal-field splitting scenario for the metal-insulator transition mechanism. We further calculate V L23-edge absorption spectra of vanadium oxides with similar VO6 octahedral environment for formal d electrons varying from 3 d0 to 3 d3 , where we obtain energy parameters representing the local ground-state properties and provide the theoretical guidance for identifying the chemical valence and the crystal-field strength of a particular vanadium oxide. Our simulated polarization-dependent spectra at different tetragonal crystal-field values reveal a nonlinear orbital-lattice interaction. The orbital polarization P reflecting the electron occupations in different dx y and dx z (y z ) orbital symmetries shows strong sensitivity to small tetragonal crystal field, indicating the strongly correlated electron effect and further addressing the efficiency of strain engineering in functional SVO-based thin films and heterostructures.
- Publication:
-
Physical Review B
- Pub Date:
- June 2018
- DOI:
- 10.1103/PhysRevB.97.245138
- Bibcode:
- 2018PhRvB..97x5138W