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VOLUME 116 (2022) | ISSUE 11 | PAGE 777
Orbital selective localization enhancement in Ca2-xSrxRuO4
Abstract
The combination of density functional theory with dynamic mean field theory (DFT + DMFT) was applied for the investigation of the magnetic properties of Ca2-xSrxRuO4. We found that crystal structure distortion results in orbital-selective enhancement of the degree of localization of Ru d-electrons. The electron lifetime on dxy and dxz,yz orbitals differs by \approx 5-6 times confirming the model of orbital-selective Mott transition. The change of Hund exchange parameter J_\mathrm{H} from 0.5 to 0.9 eV for doping x=0.5 increases localization degree by \approx 3 times but doesn't destroy orbital-selective behavior which manifests itself more distinctly for smaller J_\mathrm{H} value.