Baidya, Santu and Sarkar, Soumyajit and Saha-Dasgupta, T and Sarma, DD (2012) Interplay of localized and itinerant character of Ru ions: Tl2Ru2O7 versus Hg2Ru2O7. In: Physical Review B: Condensed Matter, 86 (12).
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We carry out a comparative study of the electronic structure of two pyrochlore ruthenate compounds, Tl2Ru2O7 and Hg2Ru2O7, in terms of first principles calculations. Our study reveals the Ru d electrons in Hg2Ru2O7 to be much more delocalized compared to that in Tl2Ru2O7. The subtle change in the Ru-d bandwidths in the two compounds, triggered by the differences in Hg 5d-Ru 4d hybridization compared to that of Tl 5d-Ru 4d, bring in the observed differences in behavior. Our study further shows that the development of long range noncollinear antiferromagnetic structure at low temperature is sufficient to produce the insulating solution in Hg2Ru2O7, in line with the prediction from recent nuclear magnetic resonance study.
|Item Type:||Journal Article|
|Additional Information:||Copyright for this article is belongs to The American Physical Society.|
|Department/Centre:||Division of Chemical Sciences > Solid State & Structural Chemistry Unit|
|Date Deposited:||03 Dec 2012 07:58|
|Last Modified:||03 Dec 2012 07:58|
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