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| VOLUME 116 (2022) | ISSUE 11 | PAGE 777 |
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Orbital selective localization enhancement in Ca2-xSrxRuO4
A. O. Shorikov+*, D. Y. Novoselov+*, D. M. Korotin+, V. I. Anisimov+*
+M. N. Mikheev Institute of Metal Physics of Ural Branch of the Russian Academy of Sciences, 620108 Yekaterinburg, Russia *Department of Theoretical Physics and Applied Mathematics, Ural Federal University, 620002 Yekaterinburg, Russia
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  5-6 times
confirming the model of orbital-selective Mott transition. The change of
Hund exchange parameter  from 0.5 to 0.9 eV for doping
x=0.5 increases localization degree by 3 times but doesn't
destroy orbital-selective behavior which manifests itself more distinctly
for smaller value.
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