Orbital Selective Localization Enhancement in Ca2 –xSrxRuO4

摘要

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 documentclass12pt{minimal} usepackage{amsmath} usepackage{wasysym} usepackage{amsfonts} usepackage{amssymb} usepackage{amsbsy} usepackage{mathrsfs} usepackage{upgreek} setlength{oddsidemargin}{-69pt} begin{document}$${{d}_{{xy}}}$$end{document} and documentclass12pt{minimal} usepackage{amsmath} usepackage{wasysym} usepackage{amsfonts} usepackage{amssymb} usepackage{amsbsy} usepackage{mathrsfs} usepackage{upgreek} setlength{oddsidemargin}{-69pt} begin{document}$${{d}_{{xz,yz}}}$$end{document} orbitals differs by ≈5–6 times confirming the model of orbital-selective Mott transition. The change in the Hund exchange parameter documentclass12pt{minimal} usepackage{amsmath} usepackage{wasysym} usepackage{amsfonts} usepackage{amssymb} usepackage{amsbsy} usepackage{mathrsfs} usepackage{upgreek} setlength{oddsidemargin}{-69pt} begin{document}$${{J}_{{text{H}}}}$$end{document} from 0.5 to 0.9 eV for doping documentclass12pt{minimal} usepackage{amsmath} usepackage{wasysym} usepackage{amsfonts} usepackage{amssymb} usepackage{amsbsy} usepackage{mathrsfs} usepackage{upgreek} setlength{oddsidemargin}{-69pt} begin{document}$$x = 0.5$$end{document} increases localization degree by ≈3 times but does not destroy orbital-selective behavior which manifests itself more distinctly for smaller documentclass12pt{minimal} usepackage{amsmath} usepackage{wasysym} usepackage{amsfonts} usepackage{amssymb} usepackage{amsbsy} usepackage{mathrsfs} usepackage{upgreek} setlength{oddsidemargin}{-69pt} begin{document}$${{J}_{{text{H}}}}$$end{document} value.