Electronic structure and thermoelectric power of cerium compounds at high pressure

Shekar, N. V. Chandra; Rajagopalan, M.; Meng, Jinghui; Polvani, D. A.; Badding, John V.

doi:10.1016/j.jallcom.2004.07.035

“…12,13) The position of the 4f levels relative to E F is robust in DMFT because CFS is relatively large compared with the 4f band dispersion. In CeIn 3 under pressure, the calculated FS is different from the result of the LDA calculation 3,[32][33][34][35][36][37] A closed electron pocket that is centered at the Γ point appears, in contrast to the hole pocket in the LDA calculation.…”

Section: )contrasting

confidence: 57%

Band Calculations for Ce Compounds with AuCu₃-Type Crystal Structure on the Basis of Dynamical Mean Field Theory: II. CeIn₃ and CeSn₃

Sakai

¹

,

Harima

²

2012

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Band calculations for Ce compounds with the AuCu3-type crystal structure were carried out on the basis of dynamical mean field theory (DMFT). The results of applying the calculation to CeIn3 and CeSn3 are presented as the second in a series of papers. The Kondo temperature and crystal-field splitting are obtained, respectively, as 190 and 390 K (CeSn3), 8 and 160 K (CeIn3 under ambient pressure), and 30 and 240 K (CeIn3 at a pressure of 2.75 GPa). Experimental results for the photoemission spectrum are reasonably well reproduced. In CeSn3, a Fermi surface (FS) structure similar to that obtained by a refined calculation based on the local density approximation (LDA) is obtained. In CeIn3, the topology of the FS structure is different from that obtained by the LDA calculation but seems to be consistent with the results of de Haas-van Alphen experiments. Cyclotron mass of the correct magnitude is obtained in both compounds. The experimental result for the angular correlation of the electron-positron annihilation radiation is reasonably well reproduced on the basis of the itinerant 4f picture. A band calculation for CeIn3 in the antiferromagnetic state was carried out, and it was shown that the occupied 4f state should have a very shallow level.

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“…In CeIn 3 under pressure, the calculated FS is different from the result of the LDA calculation 3,[32][33][34][35][36][37] A closed electron pocket that is centered at the Γ point appears, in contrast to the hole pocket in the LDA calculation. 3) This FS structure is, in some sense, similar to that of LaIn 3 , [38][39][40] although this does not imply the localized nature of the 4f state.…”

Section: Introductioncontrasting

confidence: 57%

Band Calculations for Ce Compounds with AuCu$_{3}$-type Crystal Structure on the basis of Dynamical Mean Field Theory II. - CeIn$_{3}$ and CeSn$_{3}$

Sakai,

Harima

2012

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Band calculations for Ce compounds with the AuCu3-type crystal structure were carried out on the basis of dynamical mean field theory (DMFT). The results of applying the calculation to CeIn3 and CeSn3 are presented as the second in a series of papers. The Kondo temperature and crystal-field splitting are obtained, respectively, as 190 and 390 K (CeSn3), 8 and 160 K (CeIn3 under ambient pressure), and 30 and 240 K (CeIn3 at a pressure of 2.75 GPa). Experimental results for the photoemission spectrum are reasonably well reproduced. In CeSn3, a Fermi surface (FS) structure similar to that obtained by a refined calculation based on the local density approximation (LDA) is obtained. In CeIn3, the topology of the FS structure is different from that obtained by the LDA calculation but seems to be consistent with the results of de Haas-van Alphen experiments. Cyclotron mass of the correct magnitude is obtained in both compounds. The experimental result for the angular correlation of the electron-positron annihilation radiation is reasonably well reproduced on the basis of the itinerant 4f picture. A band calculation for CeIn3 in the antiferromagnetic state was carried out, and it was shown that the occupied 4f state should have a very shallow level.

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“…The band structure is fundamentally identical to that previously reported. 20,21) The σ(ω) spectra calculated from the two band structures with and without SOI in Fig. 1 are plotted in Fig.…”

mentioning

confidence: 99%

Origin of Middle-Infrared Peaks in Cerium Compounds

Kimura

¹

,

Iizuka

²

2009

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We have demonstrated that the middle-infrared (mid-IR) peaks in the optical conductivity spectra of Ce$X_3$ ($X$ = Pd, Sn, In) can be explained by first-principle band structure calculation with the spin-orbit interaction. The mid-IR peak shapes in these materials are not identical to one another: CePd$_3$, CeSn$_3$, and CeIn$_3$ have a triple-peak structure, double-peak structure and broad single-peak structure, respectively. These peaks can be theoretically explained by the optical transition from the occupied state to the spin-orbit splitted Ce $4f$ state. This result indicates that the mid-IR peaks originate from the simple band picture with the Ce $4f$ state near the Fermi level, not from the conventional cf hybridization gap based on the periodic Anderson model.Comment: 5 pages, 6 figures. To be published in J. Phys. Soc. Jpn. 78(1) (2009

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Electronic structure and thermoelectric power of cerium compounds at high pressure

Cited by 22 publications

References 28 publications

Band Calculations for Ce Compounds with AuCu₃-Type Crystal Structure on the Basis of Dynamical Mean Field Theory: II. CeIn₃ and CeSn₃

Band Calculations for Ce Compounds with AuCu₃-Type Crystal Structure on the Basis of Dynamical Mean Field Theory: II. CeIn₃ and CeSn₃

Band Calculations for Ce Compounds with AuCu$_{3}$-type Crystal Structure on the basis of Dynamical Mean Field Theory II. - CeIn$_{3}$ and CeSn$_{3}$

Origin of Middle-Infrared Peaks in Cerium Compounds

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Electronic structure and thermoelectric power of cerium compounds at high pressure

Cited by 22 publications

References 28 publications

Band Calculations for Ce Compounds with AuCu3-Type Crystal Structure on the Basis of Dynamical Mean Field Theory: II. CeIn3 and CeSn3

Band Calculations for Ce Compounds with AuCu3-Type Crystal Structure on the Basis of Dynamical Mean Field Theory: II. CeIn3 and CeSn3

Band Calculations for Ce Compounds with AuCu$_{3}$-type Crystal Structure on the basis of Dynamical Mean Field Theory II. - CeIn$_{3}$ and CeSn$_{3}$

Origin of Middle-Infrared Peaks in Cerium Compounds

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Band Calculations for Ce Compounds with AuCu₃-Type Crystal Structure on the Basis of Dynamical Mean Field Theory: II. CeIn₃ and CeSn₃

Band Calculations for Ce Compounds with AuCu₃-Type Crystal Structure on the Basis of Dynamical Mean Field Theory: II. CeIn₃ and CeSn₃