First-principles study of phonon modes in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Pu</mml:mi><mml:mi mathvariant="normal">Co</mml:mi><mml:msub><mml:mi mathvariant="normal">Ga</mml:mi><mml:mn>5</mml:mn></mml:msub></mml:mrow></mml:math>superconductor

Piekarz, Przemysław; Parliński, K.; Jochym, Paweł T.; Oleś, Andrzej M.; Sanchez, Jean‐Pierre; Rébizant, J.

doi:10.1103/physrevb.72.014521

Cited by 40 publications

(30 citation statements)

References 37 publications

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“…Furthermore, the high-energy kink of the waterfall (À 1 eV) poses a ubiquitous anomaly as in cuprates [10][11][12]. On the basis of these comparisons, we deduce that the present kink lies well above the phonon energy scale of approximately 30 meV for metallic UCoGa 5 [32], and hitherto provides a novel platform to study the evolution of spin fluctuations in f-electron systems. It is known that the role of phonons vanishes in the high-energy scales of present interest in conventional metals, unlike, for example, in quasi-onedimensional blue and red bronzes where the Peierls instability can shift the phonon energy scale by 10-15 times.…”

Section: Discussionmentioning

confidence: 58%

Imaging the Formation of High-Energy Dispersion Anomalies in the ActinideUCoGa5

et al. 2012

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We use angle-resolved photoemission spectroscopy to image the emergence of substantial dispersion and spectral-weight anomalies in the electronic renormalization of the actinide compound UCoGa 5 that was presumed to belong to a conventional Fermi-liquid family. Kinks or abrupt breaks in the slope of the quasiparticle dispersion are detected both at low (approximately 130 meV) and high (approximately 1 eV) binding energies below the Fermi energy, ruling out any significant contribution of phonons. We perform numerical calculations to demonstrate that the anomalies are adequately described by coupling between itinerant fermions and spin fluctuations arising from the particle-hole continuum of the spin-orbit-split 5f states of uranium. These anomalies resemble the ''waterfall'' phenomenon of the high-temperature copper-oxide superconductors, suggesting that spin fluctuations are a generic route toward multiform electronic phases in correlated materials as different as high-temperature superconductors and actinides.

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Section: Discussionmentioning

confidence: 58%

Imaging the Formation of High-Energy Dispersion Anomalies in the ActinideUCoGa5

et al. 2012

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“…Crystal with point defects can also be treated easily, like NiAl with Fe replacing Ni and Al [34]. Recent progress in handling the strong electron coupling by applying the LDA+U, or GGA+U approach allowed to calculated satisfactory phonons in such crystals as CoO [35], F e 3 O 4 , having a Vervey phase transition [36], iron containing mineral F e 2 SiO 4 [37], and 5f electron systems P uCoGa 5 [27,38]. The DFT calculations are not limited to bulk systems.…”

Section: Phonon Dispersion Curvesmentioning

confidence: 99%

“…In the past the phonon dispersion curves and phonon density of states have been successfully calculated for T iC [9], ZrC [10], MgO [11], BN [12], GaN [8], HgSe [13], ZnT e [14], F eBO 3 [15], AgGaS 2 [16], AgGaSe 2 [17], AgGaT e 2 , CuI nS 2 [18], CuI nSe 2 [19], ZnSnP 2 [20], AgGaSe 2 [21], CuI nSe 2 [22], CuI nSe 2 [23], Ba 8 Si 46 [24], Ba 24 Si 100 [25], UCoGa 5 [26], P uCoGa 5 [27].…”

Section: Phonon Dispersion Curvesmentioning

confidence: 99%

Phonons calculated from first-principles

Parliński

2011

Journées de la Neutronique

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Abstract. First-principle phonon calculations can be performed using standard DFT program and the direct method. For that the supercell of studied crystal must be optimized, the Hellmann-Feynman forces derived, the dynamical matrix constructed and diagonalized, and hence all phonon modes calculated. The method has already been applied to large number of crystals, including crystals with defects and surfaces.

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“…Metals arranged in the crossover region that divides d and f metals into superconducting and magnetically ordered categories occupy a special place [1,2]. The assumption that the pairing of the electrons of this group of metals is due to phonons (in the context of BCS theory) does not agree with the experimental data on temperature Т С [1,3].…”

Section: Introductionmentioning

confidence: 49%