Effect of isoelectronic doping on the honeycomb-lattice iridate A2 IrO3

S. Manni, Sungkyun Choi, I. I. Mazin, R. Coldea, Michaela Altmeyer, Harald O. Jeschke, Roser Valentí, P. Gegenwart

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43 Citations (Scopus)


We have investigated, experimentally and theoretically, the series (Na1-xLix)2IrO3. Contrary to what has been believed so far, only for x≤0.25 does the system form uniform solid solutions where Li preferentially goes to the Ir2Na planes, as observed in our density functional theory calculations and consistent with x-ray diffraction analysis. For larger Li content, as evidenced by powder x-ray diffraction, scanning electron microscopy, and density functional theory calculations, the system shows a miscibility gap and a phase separation into an ordered Na3LiIr2O6 phase with alternating Na3 and LiIr2O6 planes, and a Li-rich phase close to pure Li2IrO3. For x≤0.25 we observe (1) an increase of c/a with Li doping up to x=0.25, despite the fact that c/a in pure Li2IrO3 is smaller than in Na2IrO3, and (2) a gradual reduction of the antiferromagnetic ordering temperature TN and ordered moment. In view of our results showing clear evidence for phase separation for 0.25≤x≤0.6, more detailed studies are needed to confirm the presence or absence of phase separation at the higher doping x∼0.7, where a continuum quantum phase transition has been proposed previously.

Original languageEnglish
Article number245113
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number24
Publication statusPublished - Jun 11 2014
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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