Crystallographic structure of the two phases of non-superconducting CeFeAsO. The coordinate systems xyz and x′y′z′ correspond to the phases P4/nmm and Cmma, respectively.
Schematic of the experimental and calculated energy levels of Ce3+ ion placed in the coordination complex [Ce(OAs)4]17 −. The experimental and theoretically calculated values are denoted with dashed and solid lines, respectively.
Temperature dependences of the magnetic susceptibility components of Ce3+ ion calculated in external magnetic field μ0 H ex = 5 T. The magnetic susceptibility components are denoted with different symbols: ◼,◻ − χ x , ▲△ − χ y , ●○ − χ z . Open symbols denote the curves calculated in zero internal magnetic field (μ0 H ex = 0 T), filled symbols denote those calculated for μ0 H ex ≠ 0 T. TS = 158 K is the structural transition point P4/nmm ↔ C4mma. The insert shows the dependences C σρ(T) = χσρ (T)T for both phases.
Calculated and experimental 10 temperature dependences of the magnetic susceptibility. The magnetic susceptibility components are denoted with different symbols: (a) ●○ − χ z ; (b) ◼, ◻ − χ x , ▲△ − χ y . Open symbols denote the dependences calculated in external magnetic field μ0 H ex = 5 T, filled black symbols denote those at μ0 H ex = 1 T. Experimental curves and are shown as solid (μ0 H ex = 1 T) and dashed (μ0 H ex = 5 T) lines.
Temperature dependence of the fourth-order anisotropy constant K 4 of Ce3+ ion in the phase P4/nmm, calculated using CFT and MCFT (a); positioning of the magnetic moment in the coordination complex of P4/nmm phase (b); positioning of the magnetic moment in the coordination complex of Cmma phase (c).
Comparison of the experimental 14 and calculated energy levels of Ce3+ ions for non-superconducting CeFeAsO. Doublets are numbered with index i.
ĝ-tensor components for seven doublets obtained using MCFT.
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