Electronic structure of pyrochlore Cd2Re2O 7

Shih Wen Huang*, Horng Tay Jeng, Jiunn-Yuan Lin, W. J. Chang, J. M. Chen, G. H. Lee, H. Berger, H. D. Yang, Keng S. Liang

*Corresponding author for this work

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Detailed band structure calculations have been performed for Cd 2Re2O7 in high-, middle-and low-temperature (T) phases. The calculations are based on the observed lattice structures from x-ray diffraction measurements. The spin-orbit interaction is incorporated self-consistently in both the generalized gradient approximation (GGA) and the GGA plus Hubbard U (GGA+U) approaches. It is found that the on-site U has negligible effects on the Re5d band structures; therefore both the GGA and GGA+U Re5d band energies agree well with the observed O K-edge x-ray absorption spectroscopy (XAS) spectrum, whereas the Cd4d band energy observed from photoemission spectroscopy can only be correctly reproduced by GGA+U calculations, indicating the relatively itinerant Re5d and localized Cd4d electrons. On the other hand, the spin-orbit coupling gives rise to nontrivial spin and orbital magnetic moments for the middle- T phase. Most unexpectedly, we found that the low- T phase exhibits quasi-two-dimensional Fermi surfaces. The calculated carrier numbers for the three phases are, at least qualitatively, consistent with the measured Hall coefficient.

Original languageAmerican English
Article number195602
JournalJournal of Physics Condensed Matter
Issue number19
StatePublished - 14 May 2009


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