Jeff=1 /2 Mott-insulating state in Rh and Ir fluorides

Turan Birol, Kristjan Haule

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25 Scopus citations


Discovery of new transition metal compounds with large spin orbit coupling coexisting with strong electron-electron correlation among the d electrons is essential for understanding the physics that emerges from the interplay of these two effects. In this study, we predict a novel class of Jeff=1/2 Mott insulators in a family of fluoride compounds that are previously synthesized, but not characterized extensively. First principles calculations in the level of all electron density functional theory+dynamical mean field theory indicate that these compounds have large Mott gaps and some of them exhibit unprecedented proximity to the ideal, SU(2) symmetric Jeff=1/2 limit.

Original languageEnglish (US)
Article number096403
JournalPhysical review letters
Issue number9
StatePublished - Mar 5 2015
Externally publishedYes

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© 2015 American Physical Society.


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