Screened Coulomb interaction calculations: cRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium

Amadon, Bernard; Applencourt, Thomas; Bruneval, Fabien

doi:10.1103/physrevb.89.125110

Cited by 73 publications

(50 citation statements)

References 67 publications

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“…This recently-established technique383940414243444546 has been proven to be reliable in many different types of materials4041424344454647484950515253545556, including 3 d , 4 d , 5 d transition-metal oxides474849505152 and Fe-based superconductors53545556, while it has never been systematically applied to cuprates. Early calculations of La 2 CuO 4 based on constrained LDA (cLDA) predict too large U value of ~7–10 eV5758596061.…”

Section: Methodsmentioning

confidence: 99%

Direct theoretical evidence for weaker correlations in electron-doped and Hg-based hole-doped cuprates

Jang

Sakakibara

Kino

et al. 2016

Sci Rep

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Many important questions for high-Tc cuprates are closely related to the insulating nature of parent compounds. While there has been intensive discussion on this issue, all arguments rely strongly on, or are closely related to, the correlation strength of the materials. Clear understanding has been seriously hampered by the absence of a direct measure of this interaction, traditionally denoted by U. Here, we report a first-principles estimation of U for several different types of cuprates. The U values clearly increase as a function of the inverse bond distance between apical oxygen and copper. Our results show that the electron-doped cuprates are less correlated than their hole-doped counterparts, which supports the Slater picture rather than the Mott picture. Further, the U values significantly vary even among the hole-doped families. The correlation strengths of the Hg-cuprates are noticeably weaker than that of La2CuO4. Our results suggest that the strong correlation enough to induce Mott gap may not be a prerequisite for the high-Tc superconductivity.

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Section: Methodsmentioning

confidence: 99%

Direct theoretical evidence for weaker correlations in electron-doped and Hg-based hole-doped cuprates

Jang

Sakakibara

Kino

et al. 2016

Sci Rep

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“…The local orbitals were Wannier functions as in [32], following the scheme of [35]. We used a recent self-consistent cRPA implementation for the calculation of U [36] in our Wannier basis. We found the screened Coulomb interaction to be U = 5.9 eV for the γ phase.…”

Section: Computational Detailsmentioning

confidence: 99%

Thermodynamics of theα-γtransition in cerium from first principles

Bieder

Amadon

2014

Phys. Rev. B

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We present a thermodynamical investigation of the α γ transition of Ce using density functional theory within the projector augmented wave framework combined with the dynamical mean field theory. First, we confirm that without spin-orbit coupling no transition appears at zero temperature. Second, we extend the same conclusion to finite temperature with a slight difference: a crossover is observed both in temperature and pressure between the α and γ phases. This is obviously visible as a softening of the bulk modulus. Third, we show the leading role of entropy for the description of the equation of state of cerium. Last, we discuss the role of spin coupling, and we argue that neglecting the spin-orbit coupling is roughly equivalent to a renormalization of temperature. Indeed, at 800 K, both our variation of thermodynamical quantities and our spectral functions describe the experimental data.

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“…The approach that we shall adopt is the constrained randomphase approximation (cRPA) 18 . This method has proven successful in calculating interaction parameters between electrons in localized d or f states assumed to be screened by more extended s and p states [19][20][21][22][23][24][25] . In this paper, we apply this method to calculate the interaction parameters corresponding to low-energy states of LuNiO 3 , which exhibits the largest distortion amongst the family of RNiO 3 .…”

Section: Introductionmentioning

confidence: 99%

Renormalization of effective interactions in a negative charge transfer insulator

et al. 2017

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We compute from first principles the effective interaction parameters appropriate for a low-energy description of the rare-earth nickelate LuNiO3 involving the partially occupied eg states only. The calculation uses the constrained random-phase approximation and reveals that the effective on-site Coulomb repulsion is strongly reduced by screening effects involving the oxygen-p and nickel-t2g states. The long-range component of the effective low-energy interaction is also found to be sizeable. As a result, the effective on-site interaction between parallel-spin electrons is reduced down to a small negative value. This validates effective low-energy theories of these materials proposed earlier. Electronic structure methods combined with dynamical mean-field theory are used to construct and solve an appropriate low-energy model and explore its phase diagram as a function of the on-site repulsion and Hund's coupling. For the calculated values of these effective interactions we find, in agreement with experiments, that LuNiO3 is a metal without disproportionation of the eg occupancy when considered in its orthorhombic structure, while the monoclinic phase is a disproportionated insulator. arXiv:1707.09820v1 [cond-mat.str-el]

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Screened Coulomb interaction calculations: cRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium

Cited by 73 publications

References 67 publications

Direct theoretical evidence for weaker correlations in electron-doped and Hg-based hole-doped cuprates

Direct theoretical evidence for weaker correlations in electron-doped and Hg-based hole-doped cuprates

Thermodynamics of theα-γtransition in cerium from first principles

Renormalization of effective interactions in a negative charge transfer insulator

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