Optical spectra of rare-earth nickelates

Bieder, Jordan; Mercy, Alain; Tong, Wen‐Yi; Ghosez, Philippe

doi:10.1103/physrevb.102.081111

Cited by 3 publications

(2 citation statements)

References 42 publications

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“…Two exchange-correlation functionals are used in this work: (i) the meta-GGA SCAN functional with no U parameter 27 and (ii) the PBEsol 33 functional along with a U potential of 2 eV on Ni d states in order to better cancel self-interactions errors, previously shown to be suited for SmNiO3 8 , and used as a benchmark for the SCAN functional. Most notably, both functionals have revealed the electronic structure in the insulating phase and enabled a deep understanding of the mechanism producing the metal-insulator phase transition 7,8,28,34 . In RNiO3 materials, the band gap is strongly sensitive to the magnetic order 8 .…”

Section: Methodsmentioning

confidence: 99%

First-principles study of electron and hole doping effects in perovskite nickelates

2021

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Rare-earth nickelates R 3+ Ni 3+ O3 (R=Lu-Pr, Y) show a striking metal-insulator transition in their bulk phase whose temperature can be tuned by the rare-earth radius. These compounds are also the parent phases of the newly identified infinite layer RNiO2 superconductors. Although intensive theoretical works have been devoted to understand the origin of the metal-insulator transition in the bulk, there have only been a few studies on the role of hole and electron doping by rare-earth substitutions in RNiO3 materials. Using first-principles calculations based on density functional theory (DFT) we study the effect of hole and electron doping in a prototypical nickelate SmNiO3. We perform calculations without Hubbard-like U potential on Ni 3d levels but with a meta-GGA better amending self-interaction errors. We find that at low doping, polarons form with intermediate localized states in the band gap resulting in a semiconducting behavior. At larger doping, the intermediate states spread more and more in the band gap until they merge either with the valence (hole doping) or the conduction (electron doping) band, ultimately resulting in a metallic state at 25% of R cation substitution.These results are reminiscent of experimental data available in the literature and demonstrate that DFT simulations without any empirical parameter are qualified for studying doping effects in correlated oxides and to explore the mechanisms underlying the superconducting phase of rare-earth nickelates.

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Section: Methodsmentioning

confidence: 99%

First-principles study of electron and hole doping effects in perovskite nickelates

2021

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“…15,16 The electronic structure of YNiO 3 was calculated using several band-structure methods, including: LDA, 17 LDA+U, 18 LSDA+U, 19 GGA+U, 20 and the Hartree-Fock approach. 21 Recent results include studies of the optical spectra, 22 and additional band-structure calculations. 23 Considerable insight on the properties of YNiO 3 was obtained from the above band structure and by modeling Hamiltonian models.…”

Section: Introductionmentioning

confidence: 99%

Electronic, magnetic and optical properties of the charge-disproportionated YNiO₃ compound calculated using the GGA+U method

da Silva,

de Candido,

Abbate

2024

RSC Adv.

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Magnetic order driven ultrafast phase transition in NdNiO3

Stoica

Puggioni²,

Zhang³

et al. 2022

Phys. Rev. B

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Optical spectra of rare-earth nickelates

Cited by 3 publications

References 42 publications

First-principles study of electron and hole doping effects in perovskite nickelates

First-principles study of electron and hole doping effects in perovskite nickelates

Electronic, magnetic and optical properties of the charge-disproportionated YNiO₃ compound calculated using the GGA+U method

Magnetic order driven ultrafast phase transition in NdNiO3

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Optical spectra of rare-earth nickelates

Cited by 3 publications

References 42 publications

First-principles study of electron and hole doping effects in perovskite nickelates

First-principles study of electron and hole doping effects in perovskite nickelates

Electronic, magnetic and optical properties of the charge-disproportionated YNiO3 compound calculated using the GGA+U method

Magnetic order driven ultrafast phase transition in NdNiO3

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Electronic, magnetic and optical properties of the charge-disproportionated YNiO₃ compound calculated using the GGA+U method