Self-interaction-corrected local-spin-density calculations for rare earth materials

Svane, A.; Temmerman, W. M.; Szotek, Z.; Lægsgaard, Jesper; Winter, H.

doi:10.1002/(sici)1097-461x(2000)77:5<799::aid-qua2>3.0.co;2-z

Cited by 47 publications

(32 citation statements)

References 105 publications

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“…Between both density states there is a volume collapse of ∼16% extrapolated at ambient pressure. This hysteresis cycle and large volume collapse are in agreement with previous works 13,14,23 where the transition was assigned to be carried out by means of pressure induced delocalizaton of Ce 4f electrons. A similar behavior was reported for Ce 75 Al 25 MG where an 8.6% volume collapse was observed at the same pressure as a transformation of Ce 4f electrons from a localized state at ambient pressure to an itinerant state at high pressure.…”

Section: Resultssupporting

confidence: 92%

Polyamorphic transitions in Ce-based metallic glasses by synchrotron radiation

et al. 2011

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We report here a polyamorphic phase transition upon application of pressure on a Ce-based metallic glass (MG), Ce70Al10Ni10Cu10, investigated by X-ray diffraction (XRD) and inelastic Xray scattering (IXS). This alloy is found to display a strong hysteresis in the volume per atom upon application and subsequent release of pressure. The observed structural changes are correlated with changes observed by IXS in the elastic constants, acoustic mode frequencies and sound speed. The results reported here point towards three different amorphous phases for this allow existing in the 0 -25 GPa pressure region: a low and a high density states and an intermediate mixed state that displays a hysteresis behavior. Finally, we discuss the impact of Ce concentration on the polyamorphic transition for a series of Ce-based metallic glasses alloys and link it to the phase transformation between γ-Ce and α-Ce under pressure.

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Section: Resultssupporting

confidence: 92%

Polyamorphic transitions in Ce-based metallic glasses by synchrotron radiation

et al. 2011

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“…The SIC-LSD approximation consists of subtracting this term from the energy functional for each localized orbital, which results, after minimization, in an orbital-dependent Kohn-Sham equation, 24,25 …”

Section: A the Sic-lsd Total-energy Methodsmentioning

confidence: 99%

Electronic structure and spectroscopic properties of thulium monochalcogenides

et al. 2005

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The electronic structure of the thulium monochalcogenides TmS, TmSe, and TmTe is studied with several theoretical approaches. The total energy is evaluated with the self-interaction corrected local-spin density approximation, whereby the Tm ions are described with either twelve or thirteen localized f electrons with the remaining electrons forming bands. The comparisons of these two scenarios reveal the valency shift of the Tm ion through the series. The spectral functions of TmX compounds are calculated including multiplet effects, and they are compared to experimental x-ray photoemission spectra. The basic tool is the Hubbard-I approximation in which the embedding of an isolated f n ion in a solid is performed by modifying the crystal Hamiltonian as obtained from the local-density approximation with the atomic self-energy of the ion. The parameters of the model are obtained from the self-consistent band structure calculation. The agreement with experiment is excellent, reproducing all significant multiplet structures.E͓n,m͔ = T͓n,m͔ + U͓n͔ + V ext ͓n͔ + E xc ͓n,m͔, ͑1͒with n͑r͒ = n ↑ ͑r͒ + n ↓ ͑r͒ and m͑r͒ = n ↑ ͑r͒ − n ↓ ͑r͒ being the total and magnetization densities, respectively. T, U, V ext , and E xc are the kinetic energy, the Hartree energy, the energy of PHYSICAL REVIEW B 72, 245102 ͑2005͒

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“…We also mention the self-interaction-corrected LDA functional 12 ͑SIC-LDA͒ which has been applied successfully to lanthanide-containing solids. [25][26][27] In this work, we present the results of DFT calculations for PrO 2 which were obtained using the GGA+ U functional 13,14 for the exchange-correlation energy, and for its GGA part, we chose the functional developed by Perdew, Burke, and Ernzerhof ͑PBE͒. 28 In particular, we will focus on the Jahn-Teller distortion which was recently observed and reported in Refs.…”

Section: Introductionmentioning

confidence: 99%

PBE+Ucalculations of the Jahn-Teller effect inPrO2

et al. 2008

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The Jahn-Teller distortion in praseodymium dioxide ͑PrO 2 ͒ has been studied using density functional theory with the PBE+ U functional for the exchange-correlation energy. Various possible distortions were suggested based on recent neutron diffraction experiments ͓C. H. Gardiner et al., Phys. Rev. B 70, 024415 ͑2004͔͒. We could identify the most likely distorted structure with a magnitude of the distortion in very good agreement with the experiment. This structure is the one with the lowest total energy and the corresponding calculated electronic and magnetic properties agree well with the experiment. We investigated the dependency of various properties on the Coulomb parameter U eff = U − J and suggest U eff = 6 eV as the most appropriate value, for which about 1.65 4f electrons ͑one localized plus 0.65 delocalized͒ per Pr atom are found. We also show that magnetism ͑antiferromagnetism or ferromagnetism͒ has only a minor influence on the energy and magnitude of the distortion, which is consistent with the fact that the Néel temperature ͑13.5 K͒ is much smaller than the temperature of 120 K below which the distortion is observed.

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Self-interaction-corrected local-spin-density calculations for rare earth materials

Cited by 47 publications

References 105 publications

Polyamorphic transitions in Ce-based metallic glasses by synchrotron radiation

Polyamorphic transitions in Ce-based metallic glasses by synchrotron radiation

Electronic structure and spectroscopic properties of thulium monochalcogenides

PBE+Ucalculations of the Jahn-Teller effect inPrO2

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