Thermodynamic and spectral properties of compressed Ce calculated using a combined local-density approximation and dynamical mean-field theory

McMahan, A. K.; Held, Karsten; Scalettar, R. T.

doi:10.1103/physrevb.67.075108

Cited by 128 publications

(181 citation statements)

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“…LDA+DMFT calculations 41,42,43,44,45,46 have consistently supported the KVC scenario 25,26,27,28 for Ce. They show, e.g., a rapid build up of the Kondo resonance for volume reduced across the γ-α two-phase region, which is taken as a signature of the onset of screening.…”

Section: Resultsmentioning

confidence: 82%

“…6(a) suggests that the collapse also coincides with delocalization, a point that has been made previously. 42,43 To be careful, note that Eq. (19) for the w k does break down when configurations f k for |k−n| ≥ 2 become important as the itinerant limit is approached.…”

Section: Resultsmentioning

confidence: 99%

“…There have been experimental determinations of the Ce configuration weights w 0,1,2 using Anderson impurity model analyses of photoemission 27 and resonant inelastic x-ray scattering 22 data, and a number of LDA+DMFT calculations 41,42,43,44,46 of these quantities or related n f = 1−w 0 +w 2 . All are consistent with w 1 → 1, w k =1 → 0 in the large volume limit.…”

Section: Resultsmentioning

confidence: 99%

“…42,43,44 All calculations were performed for an assumed fcc structure, and at a temperature of 632 K (4 mRy). The spin-orbit interaction was included in addition to the scalar part of the 4f Coulomb interaction, i.e., the screened Slater integral F 0 ≡ U f , however, not the higher Slater integrals (F k , k = 2, 4, 6) which describe the Hund's rules intraatomic exchange.…”

Section: Computational Detailsmentioning

confidence: 99%

“…41,42,43,44,45,46 Such calculations for Ce also point to ongoing 4f delocalization in the relevant volume range, a critical driver of Mott transitions. 42,43 To further clarify the behavior of the compressed trivalent rare earths, the present paper reports LDA+DMFT calculations of the 4f spin and charge susceptibilities and the 4f n , 4f n±1 configuration weights for the first three members, Ce (n = 1), Pr (n = 2), and Nd (n = 3). This work follows an earlier effort which examined the equation of state and spectra for the same materials.…”

Section: Introductionmentioning

confidence: 99%

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Screening of4fmoments and delocalization in the compressed light rare earths

2009

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Spin and charge susceptibilities and the 4f n , 4f n−1 , and 4f n+1 configuration weights are calculated for compressed Ce (n = 1), Pr (n = 2), and Nd (n = 3) metals using dynamical mean field theory combined with the local-density approximation. At ambient and larger volumes these trivalent rare earths are pinned at sharp 4f n configurations, their 4f moments assume atomic-limiting values, are unscreened, and the 4f charge fluctuations are small indicating little f state density near the Fermi level. Under compresssion there is dramatic screening of the moments and an associated increase in both the 4f charge fluctuations and static charge susceptibility. These changes are coincident with growing weights of the 4f n−1 configurations, which it is argued are better measures of delocalization than the 4f n+1 weights which are compromised by an increase in the number of 4f electrons caused by rising 6s, 6p bands. This process is continuous and prolonged as a function of volume, with strikingly similarity among the three rare earths, aside from the effects moderating and shifting to smaller volumes for the heavier members. The observed α-γ collapse in Ce occurs over the large-volume half of this evolution, the Pr analog at smaller volumes, and Nd has no collapse.

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Section: Resultsmentioning

confidence: 82%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Screening of4fmoments and delocalization in the compressed light rare earths

2009

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Realistic investigations of correlated electron systems with LDA + DMFT

Held¹,

Некрасов

Keller

et al. 2006

Physica Status Solidi (b)

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242

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PACS 71.15.Mb, 71.27.+ a, 71.30.+ h Conventional band structure calculations in the local density approximation (LDA) [1 -3] are highly successful for many materials, but miss important aspects of the physics and energetics of strongly correlated electron systems, such as transition metal oxides and f-electron systems displaying, e.g., Mott insulating and heavy quasiparticle behavior. In this respect, the LDA + DMFT approach which merges LDA with a modern many-body approach, the dynamical mean-field theory (DMFT), has proved to be a breakthrough for the realistic modeling of correlated materials. Depending on the strength of the electronic correlation, a LDA + DMFT calculation yields the weakly correlated LDA results, a strongly correlated metal, or a Mott insulator. In this paper, the basic ideas and the set-up of the LDA + DMFT(X) approach, where X is the method used to solve the DMFT equations, are discussed. Results obtained with X = QMC (quantum Monte Carlo) and X = NCA (non-crossing approximation) are presented and compared, showing that the method X matters quantitatively. We also discuss LDA + DMFT results for two prime examples of correlated materials, i.e., V 2 O 3 and Ce which undergo a Mott -Hubbard metal -insulator and volume collapse transition, respectively.

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DFT + DMFT: Static Properties of Materials

Turkowski

2021

Dynamical Mean-Field Theory for Strongly Correlated Materials

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Thermodynamic and spectral properties of compressed Ce calculated using a combined local-density approximation and dynamical mean-field theory

Cited by 128 publications

References 59 publications

Screening of4fmoments and delocalization in the compressed light rare earths

Screening of4fmoments and delocalization in the compressed light rare earths

Realistic investigations of correlated electron systems with LDA + DMFT

DFT + DMFT: Static Properties of Materials

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