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


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16 引文 斯高帕斯(Scopus)


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.

原文American English
期刊Journal of Physics Condensed Matter
出版狀態Published - 14 5月 2009


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