<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>LDA</mml:mi><mml:mo>+</mml:mo><mml:mi>DMFT</mml:mi></mml:mrow></mml:math>approach to resonant inelastic x-ray scattering in correlated materials

Hariki, Atsushi; Winder, Mathias; Uozumi, Takayuki; Kuneš, J.

doi:10.1103/physrevb.101.115130

Cited by 38 publications

(35 citation statements)

References 65 publications

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“…This allows us to estimate the band gap of this semiconductor and also to extract the effective mass of the lowest conduction band from the edge of the dispersive electron-hole continuum. We hope that our experimental work will serve as a benchmark for a delocalized and weakly correlated material and will stimulate a state-of-the-art RIXS calculation like the new dynamical mean-field theory based method recently proposed by Hariki et al [52].…”

Section: Discussionmentioning

confidence: 99%

Mapping the unoccupied state dispersions in Ta2NiSe5 with resonant inelastic x-ray scattering

et al. 2020

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The transition metal chalcogenide Ta 2 NiSe 5 undergoes a second-order phase transition at T c = 328 K involving a small lattice distortion. Below T c , a band gap at the center of its Brillouin zone increases up to about 0.35 eV. In this work, we study the electronic structure of Ta 2 NiSe 5 in its low-temperature semiconducting phase, using resonant inelastic x-ray scattering (RIXS) at the Ni L 3 edge. In addition to a weak fluorescence response, we observe a collection of intense Raman-like peaks that we attribute to electron-hole excitations. Using density functional theory calculations of its electronic band structure, we identify the main Raman-like peaks as interband transitions between valence and conduction bands. By performing angle-dependent RIXS measurements, we uncover the dispersion of these electron-hole excitations that allows us to extract the low-energy boundary of the electron-hole continuum. From the dispersion of the valence band measured by angle-resolved photoemission spectroscopy, we derive the effective mass of the lowest unoccupied conduction band.

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Section: Discussionmentioning

confidence: 99%

Mapping the unoccupied state dispersions in Ta2NiSe5 with resonant inelastic x-ray scattering

et al. 2020

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“…The XPS, XAS and RIXS simulations start with a standard LDA+DMFT calculation [16,[25][26][27][28]39]. First, LDA bands for the experimental crystal structure of NdNiO 2 and LaNiO 2 [4,40] are calculated using the Wien2K package [41][42] and projected onto Wannier basis spanning the Ni 3d, O 2p, and Nd (La) 5d orbitals [43,44].…”

Section: Methodsmentioning

confidence: 99%

“…In this paper, we use the local-density approximation (LDA) + dynamical mean-field theory (DMFT) [24][25][26] to calculate XPS, XAS and RIXS spectra [16,[27][28][29][30] of undoped infinite-layer nickelates. By comparison with the available experimental data we identify the most appropriate the CT energy and use it for classification within the Zaanen-Sawatzky-Allen scheme [10].…”

Section: Introductionmentioning

confidence: 99%

Core-Level X-Ray Spectroscopy of Infinite-Layer Nickelate: LDA+DMFT Study

et al. 2021

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Motivated by recent core-level x-ray photoemission spectroscopy (XPS), x-ray absorption spectroscopy (XAS) and resonant inelastic x-ray scattering (RIXS) experiments for the newly-discovered superconducting infinite-layer nickelate, we investigate the core-level spectra of the parent compounds NdNiO2 and LaNiO2 using the combination of local density approximation and dynamical mean-field theory (LDA+DMFT). Adjusting a charge-transfer energy to match the experimental spectra, we determine the optimal model parameters and discuss the nature of the NdNiO2 ground state. We find that self-doping from the Nd 5d states in the vicinity of the Fermi energy prohibits opening of Mott-Hubbard gap in NdNiO2. The present Ni L3 XAS and RIXS calculation for LaNiO2 cannot explain the difference to NdNiO2 spectra.

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“…7(a)], the first part of a RIXS process, without tracking what happens subsequently. This probability is given by [54,92]…”

Section: B Partial Spectral Functions For Xas and Rixsmentioning

confidence: 99%

Computing local multipoint correlators using the numerical renormalization group

Lee,

Kugler,

von Delft

2021

Preprint

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LDA+DMFTapproach to resonant inelastic x-ray scattering in correlated materials

Cited by 38 publications

References 65 publications

Mapping the unoccupied state dispersions in Ta2NiSe5 with resonant inelastic x-ray scattering

Mapping the unoccupied state dispersions in Ta2NiSe5 with resonant inelastic x-ray scattering

Core-Level X-Ray Spectroscopy of Infinite-Layer Nickelate: LDA+DMFT Study

Computing local multipoint correlators using the numerical renormalization group

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