Orbital polarization in metallic<i>f</i>-electron systems

Sandalov, Igor; Hjortstam, Olof; Johansson, Börje; Eriksson, Olle

doi:10.1103/physrevb.51.13987

Cited by 33 publications

(51 citation statements)

References 24 publications

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“…al. [62] have found a similar result in their tight-binding and LDA+U calculations, observing that they would need to reduce U f to ∼ 2.7 eV to put the itinerant state lower.…”

Section: B Hartree Fock With Static Screeningmentioning

confidence: 48%

“…(5) to the LDFtotal energy functional. Apparently, a value of U f ∼ 3 eV, about half of what would be expected, is required to make the Ce transition occur in the right place [62]. This is interesting, since judging from the separations between the centers of gravity of the empty and occupied 4f states, SIC calculations for Ce [59] and Pr [65] both correspond to U f ∼ 9-10 eV.…”

Section: A Corrected Local Density Functional Theorymentioning

confidence: 99%

“…There has been much effort to find improvements which are more successful in this regard. These include the use of spin [53]- [56] and orbital [57,58] polarization, self-interaction corrections [58]- [61], and the LDA+U method [62]. A critical comparison of these methods has been given recently for the related problem of transition metal monoxides [63].…”

Section: Modified Mean Field Theoriesmentioning

confidence: 99%

“…al. [62], by using state-dependent hopping interactions. Nonetheless, the present results illustrate some features which appear to be characteristic of the modified mean-field theories as a class.…”

Section: B Hartree Fock With Static Screeningmentioning

confidence: 99%

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Untitled

McMahan¹,

Huscroft²,

Scalettar³

et al. 1998

Journal of Computer-Aided Materials Design

107

101

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We describe current experimental and theoretical understanding of the pressure-induced volume collapse transitions occurring in the early trivalent rare earth metals. General features of orbitally realistic mean-field based theories used to calculate these transitions are discussed. Potential deficiencies of these methods are assessed by comparing mean field and exact Quantum Monte Carlo solutions for the oneband Hubbard and two-band periodic Anderson lattice models. Relevant parameter regimes for these models are determined from local density constrained occupation calculations.

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“…al. [62] have found a similar result in their tight-binding and LDA+U calculations, observing that they would need to reduce U f to ∼ 2.7 eV to put the itinerant state lower.…”

Section: B Hartree Fock With Static Screeningmentioning

confidence: 48%

Section: A Corrected Local Density Functional Theorymentioning

confidence: 99%

Section: Modified Mean Field Theoriesmentioning

confidence: 99%

Section: B Hartree Fock With Static Screeningmentioning

confidence: 99%

See 2 more Smart Citations

Untitled

McMahan¹,

Huscroft²,

Scalettar³

et al. 1998

Journal of Computer-Aided Materials Design

107

101

View full text Add to dashboard Cite

show abstract

“…We believe that the higher bias features are an extension of the general idea developed here, which will be addressed in a future work. Let us now define the DQD Hamiltonian 17,19,20 in a localized orbital basis as…”

Section: A Electronic Structure Of a Double Quantum Dotmentioning

confidence: 99%

Generic model for current collapse in spin-blockaded transport

2007

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A decrease in current with increasing voltage, often referred to as negative differential resistance ͑NDR͒, has been observed in many electronic devices and can usually be understood within a one-electron picture. However, NDR has recently been reported in nanoscale devices with large single-electron charging energies which require a many-electron picture in Fock space. This paper presents a generic model in this transport regime leading to a simple criterion for the conditions required to observe NDR and shows that this model describes the recent observation of multiple NDR's in spin-blockaded transport through weakly coupled-double quantum dots quite well. This model clearly shows how a delicate interplay of orbital energy offset, delocalization, and Coulomb interaction leads to the observed NDR under the right conditions, and also aids in obtaining a good match with experimentally observed features. We believe that the basic model could be useful in understanding other experiments in this transport regime as well.

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