Electronic structure of SrMoO3

Ali, Asif; Reddy, B. H.; Singh, R. S.

doi:10.1063/1.5113228

Cited by 4 publications

(6 citation statements)

References 15 publications

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“…Both spectra exhibit intense feature close to E F with a hump like satellite feature. The relatively weak satellite feature observed here is consistent with our previous x-ray photoemission study on ex-situ thin film 57 . He ii spectra exhibits a sharper Fermi cut-off due to higher resolution than that of Al K α spectra.…”

supporting

confidence: 92%

Evidence of electron correlation and weak bulk plasmon in SrMoO$_{3}$

Ali,

Reddy,

Singh

2023

Preprint

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We investigate the electronic structure of highly conducting perovskite SrMoO3 using valence band photoemission spectroscopy and electronic structure calculations. Large intensity corresponding to coherent feature close to Fermi level is captured by density functional theory (DFT) calculation.An additional satellite at ∼ 3 eV binding energy remains absent in DFT, hybrid functional (DFThybrid) and dynamical mean field theory (DFT + DMFT) calculations. Mo 4d spectra obtained with different surface sensitive photoemission spectroscopy suggest different surface and bulk electronic structures. DFT + DMFT spectral function is in excellent agreement with the coherent feature in the bulk Mo 4d spectra, revealing moderate electron correlation strength. A large plasmon satellite and signature of strong electron correlation are observed in the surface spectra, while the bulk spectra exhibits a weak plasmon satellite.

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supporting

confidence: 92%

Evidence of electron correlation and weak bulk plasmon in SrMoO$_{3}$

Ali,

Reddy,

Singh

2023

Preprint

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“…Similar as in SrVO 3 , we find that SrMoO 3 shows pronounced plasmon satellites around ±5 eV. Most noteworthy, the causal implementation of GW +EDMFT used in this manuscript is able to accurately reproduce the observed experimental spectral function from photoemission experiments [71], demonstrating that this approach is capable of capturing the relevant physics in this material and thus strengthening our interpretation of the spectral features as Hubbard satellites. The noncausal formulation [49] shows a significantly lower intensity for the Hubbard-like satellite and increased bandwidth of the V t 2g quasi-particle dispersive states, indicating that the noncausal variant underestimates the electronic correlation strength also in SrMoO 3 , in line with previous observations [69,74].…”

Section: Introductionsupporting

confidence: 76%

“…The low-energy satellite around −2.5 eV is mostly composed of a Hubbard satellite, while the unoccupied satellite is about 35% plasmonic and 65% Hubbard type origin. The inset shows the same spectral function at U = 3 eV, compared to a noncausal implementation (taken from [49]) and photoemission data (taken from [71]).…”

Section: Introductionmentioning

confidence: 99%

“…We apply the same method to the closely related 4d 2 material SrMoO 3 , which is isostructural to SrVO 3 . Due to the more extended nature of the 4d orbitals, lowenergy electronic correlations are weaker and the experimentally observed satellites have been proposed to be of purely plasmonic origin [49,[71][72][73]. The resulting spectral function for different values of the static interaction is shown in Fig.…”

Section: Introductionmentioning

confidence: 99%

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Diagnostics for plasmon satellites and Hubbard bands in transition metal oxides

Backes¹,

Jiang²,

Biermann³

2023

Preprint

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Coulomb correlations between the electrons imprint characteristic signatures to the spectral properties of materials. Among others, they are at the origin of a rich phenomenology of satellite features, either stemming from atomic-like multiplets or from interactions with particle-hole excitations or plasmons. While in many cases the latter lie at considerably higher energies than the former, suggesting clear distinction criteria, this picture has recently become blurred by indications that satellites of different types can coexist in the same energy range. It is now generally accepted that the identification of the nature of spectral features is a highly non-trivial task. In this article we propose a general procedure for tracing the origin of satellites of different types within modern ab initio calculations. As an illustration, we analyze the ternary transition metal oxides SrVO3 and SrMoO3, which are drosophila compounds for the coexistence of Hubbard and plasmonic satellites, reconciling previous seemingly contradictory findings in an unexpected manner.

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“…The three-orbital Hubbard model [1] is relevant for the description of transition-metal compounds with partially filled t 2g shells [2]. For example, with one electron filling, it describes the physics of SrVO 3 [3][4][5][6], with two electrons, SrMoO 3 [7,8], and at half filling, SrMnO 3 [9,10]. The case of two holes in the t 2g shell might correspond to SrRuO 3 [11,12], and that of one hole to SrRhO 3 [13], to mention just a few widely studied perovskite compounds.…”

Section: Introductionmentioning

confidence: 99%

Entropy and specific heat of the infinite-dimensional three-orbital Hubbard model

Yue

Werner

2020

Phys. Rev. B

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The Hund's coupling in multiorbital Hubbard systems induces spin freezing and associated Hund metal behavior. Using dynamical mean-field theory, we explore the effect of local moment formation, spin, and charge excitations on the entropy and specific heat of the three-orbital model. For fillings 2 n < 3 and low temperature, we demonstrate a substantial enhancement of the entropy in the spin-frozen metal phase to values comparable to the half-filled Mott insulator. We also discuss the appearance of entropy plateaus and peaks in the specific heat associated with the activation of spin and charge fluctuations at high temperature. The temperature scale for charge excitations is almost independent of filling and given by ≈0.2U , with U the intraorbital repulsion. Local spin excitations become relevant for filling n > 1 and their characteristic temperature is proportional to the Hund coupling J, with a filling-dependent prefactor. The analysis of the specific heat in the atomic limit yields accurate predictions for these features in the strong-coupling regime.

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Electronic structure of SrMoO3

Cited by 4 publications

References 15 publications

Evidence of electron correlation and weak bulk plasmon in SrMoO$_{3}$

Evidence of electron correlation and weak bulk plasmon in SrMoO$_{3}$

Diagnostics for plasmon satellites and Hubbard bands in transition metal oxides

Entropy and specific heat of the infinite-dimensional three-orbital Hubbard model

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