Photoemission spectroscopy study of metal-insulator transition in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>SrMn</mml:mtext></mml:mrow><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mtext>Fe</mml:mtext></mml:mrow><mml:mi>x</mml:mi></mml:msub><mml:msub><mml:mtext>O</mml:mtext><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>

Kim, D. H.; Lee, Hongjoo J.; Dąbrowski, B.; Koleśnik, S.; Lee, Jieun; Kim, Bongjae; Min, B. I.; Kang, J.-S.

doi:10.1103/physrevb.81.073101

Cited by 14 publications

(19 citation statements)

References 18 publications

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“…In both these metallic systems the inclusion of the e g states has little effect on the t 2g states, which makes the interpretation of the satellite structures in terms of plasmonic excitations resilient against the choice of the low energy window. A qualitatively different situation is encountered in the case of SrMnO 3 which is experimentally found to be insulating both above 35,36 and below T Néel ≈ 290 K. If restricted to paramagnetic solutions, GW +EDMFT predicts a strongly correlated metal in proximity to a Mott transition, in both the three-and five-band models. The Hubbard bands of this strongly correlated metal are at too low energy compared to experiment.…”

Section: Discussionmentioning

confidence: 92%

Screening from eg states and antiferromagnetic correlations in d(1,2,3) perovskites: A
Petocchi
¹
,
Nilsson
²
,
Aryasetiawan
³

et al. 2020
Phys. Rev. Research

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We perform a systematic ab initio study of the electronic structure of Sr(V,Mo,Mn)O3 perovskites, using the parameter-free GW +EDMFT method. This approach self-consistently calculates effective interaction parameters, taking into account screening effects due to nonlocal charge fluctuations. Comparing the results of a 3-band (t2g) description to those of a 5-band (t2g+eg) model, it is shown that the eg states have little effect on the low-energy properties and the plasmonic features for the first two compounds but play a more active role in SrMnO3. In the case of SrMnO3 paramagnetic GW +EDMFT yields a metallic low-temperature solution on the verge of a Mott transition, while antiferromagnetic GW +EDMFT produces an insulating solution with the correct gap size. We discuss the possible implications of this result for the nature of the insulating state above the Néel temperature, and the reliability of the GW +EDMFT scheme.

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Section: Discussionmentioning

confidence: 92%

Screening from eg states and antiferromagnetic correlations in d(1,2,3) perovskites: A
Petocchi
¹
,
Nilsson
²
,
Aryasetiawan
³

et al. 2020
Phys. Rev. Research

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show abstract

“…[16,19,54]. However, photoemission experiments [51,[55][56][57] are usually conducted at room temperature corresponding to the PM phase. In this work, we focus on the high-temperature PM insulating phase where scGW qualitatively predicts an incorrect metallic phase [20].…”

Section: Srmno3mentioning

confidence: 99%

“…In Fig. 7, we plot the local orbital-resolved DOS of SrMnO 3 in the PM phase calculated using SEET(GW /CCSD) and SEET(GW /ED) along with photoemission data [51]. The impurity choices are listed in Table . II.…”

Section: Local Density Of Statesmentioning

confidence: 99%

Testing the GFCCSD impurity solver on real materials within the self-energy embedding theory framework

Yeh,

Shee,

Iskakov

et al. 2020

Preprint

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We apply the Green's function coupled cluster singles and doubles (GFCCSD) impurity solver to realistic impurity problems arising for strongly correlated solids within the self-energy embedding theory (SEET) framework. We describe the details of our GFCC solver implementation, investigate its performance, and highlight potential advantages and problems on examples of impurities created during the self-consistent SEET for antiferromagnetic MnO and paramagnetic SrMnO3. GFCCSD provides satisfactory descriptions for weakly and moderately correlated impurities with sizes that are intractable by existing accurate impurity solvers such as exact diagonalization (ED). However, our data also shows that when correlations become strong, the singles and doubles approximation used in GFCC could lead to instabilities in searching for the particle number present in impurity problems. These instabilities appear especially severe when the impurity size gets larger and multiple degenerate orbitals with strong correlations are present. We conclude that to fully check the reliability of GFCCSD results and use them in fully ab initio calculations in the absence of experiments, a verification from a GFCC solver with higher order excitations is necessary.

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“…Having decided on the model for the correlated subspace, we still need to determine the interaction parameters U and J as well as the DC. To do so we use PES and XAS data for the Mn-3d orbitals obtained by Kim et al 12 and compare to our total impurity spectrum (6A t2g (ω) + 4A eg (ω) from Fig. 7).…”

Section: Comparison To Experimentsmentioning

confidence: 99%

“…According to Ref. 12, the XAS (PES) spectrum can be considered to represent the unoccupied (occupied) Mn-3d spectrum. In the measured spectrum the chemical potential is in the middle of the gap.…”

Section: Comparison To Experimentsmentioning

confidence: 99%

Dynamical mean-field theory on the real-frequency axis: p−d hybridization and atomic physics in SrMnO3

et al. 2018

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We investigate the electronic structure of SrMnO3 with Density Functional Theory (DFT) plus Dynamical Mean-Field Theory (DMFT). Within this scheme the selection of the correlated subspace and the construction of the corresponding Wannier functions is a crucial step. Due to the crystal field splitting of the Mn-3d orbitals and their separation from the O-2p bands, SrMnO3 is a material where on first sight a 3-band d-only model should be sufficient. However, in the present work we demonstrate that the resulting spectrum is considerably influenced by the number of correlated orbitals and the number of bands included in the Wannier function construction. For example, in a d-dp model we observe a splitting of the t2g lower Hubbard band into a more complex spectral structure, not observable in d-only models. To illustrate these high-frequency differences we employ the recently developed Fork Tensor Product State (FTPS) impurity solver, as it provides the necessary spectral resolution on the real-frequency axis. We find that the spectral structure of a 5-band d-dp model is in good agreement with PES and XAS experiments. Our results demonstrate that the FTPS solver is capable of performing full 5-band DMFT calculations directly on the real-frequency axis.arXiv:1712.08055v2 [cond-mat.str-el]

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Photoemission spectroscopy study of metal-insulator transition inSrMn1−xFexO3

Cited by 14 publications

References 18 publications

Screening from eg states and antiferromagnetic correlations in d(1,2,3) perovskites: A
Petocchi
¹
,
Nilsson
²
,
Aryasetiawan
³

et al. 2020
Phys. Rev. Research

Screening from eg states and antiferromagnetic correlations in d(1,2,3) perovskites: A
Petocchi
¹
,
Nilsson
²
,
Aryasetiawan
³

et al. 2020
Phys. Rev. Research

Testing the GFCCSD impurity solver on real materials within the self-energy embedding theory framework

Dynamical mean-field theory on the real-frequency axis: p−d hybridization and atomic physics in SrMnO3

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Photoemission spectroscopy study of metal-insulator transition inSrMn1−xFexO3

Cited by 14 publications

References 18 publications

Screening from eg states and antiferromagnetic correlations in d(1,2,3) perovskites: A Petocchi1, Nilsson2, Aryasetiawan3 et al. 2020Phys. Rev. Research

Screening from eg states and antiferromagnetic correlations in d(1,2,3) perovskites: A Petocchi1, Nilsson2, Aryasetiawan3 et al. 2020Phys. Rev. Research

Testing the GFCCSD impurity solver on real materials within the self-energy embedding theory framework

Dynamical mean-field theory on the real-frequency axis: p−d hybridization and atomic physics in SrMnO3

Contact Info

Product

Resources

About

Screening from eg states and antiferromagnetic correlations in d(1,2,3) perovskites: A
Petocchi
¹
,
Nilsson
²
,
Aryasetiawan
³

et al. 2020
Phys. Rev. Research

Screening from eg states and antiferromagnetic correlations in d(1,2,3) perovskites: A
Petocchi
¹
,
Nilsson
²
,
Aryasetiawan
³

et al. 2020
Phys. Rev. Research