Electronic structure of the highly conductive perovskite oxide 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>SrMoO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>

Cappelli, Edoardo; Hampel, Alexander; Chikina, Alla; Guedes, E. B.; Gatti, G.; Hunter, Abigail; Issing, J.; Biškup, Nevenko; Varela, M.; Dreyer, Cyrus E.; Tamai, Anna; Georges, Antoine; Bruno, F. Y.; Radović, M.; Baumberger, F.

doi:10.1103/physrevmaterials.6.075002

Cited by 4 publications

(4 citation statements)

References 50 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…2 which also exhibits shift of the O 2p band towards higher binding energy as compared to DFT, consistent with the experimental spectra and DFT-hybrid. Reduced Mo 4d bandwidth in DFT + DMFT suggests strong renormalization with quasiparticle weight Z ≈ 0.5 (for t 2g orbitals), consistent with earlier calculations and specific heat measurements 25,[29][30][31] . The DFT + DMFT provides a better description of the experimental spectra, as discussed later.…”

supporting

confidence: 87%

“…Also, DFT + DMFT correctly predicts the non-magnetic ground state along with octahedra rotation for the Imma structure 29 . Quasiparticle spectral weight (Z) is found to be ∼ 0.6 29,30 , commensurate with specific heat measurements and recent angle-resolved photoemission spectroscopy (ARPES) measurement 25,31 . However, DFT + DMFT fails to capture an intense satellite observed at ∼ 2.5 eV binding energy in hard x-ray valence band photoemission spectra.…”

supporting

confidence: 78%

See 1 more Smart Citation

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

Ali,

Reddy,

Singh

2023

Preprint

View full text Add to dashboard Cite

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.

show abstract

supporting

confidence: 87%

supporting

confidence: 78%

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

Ali,

Reddy,

Singh

2023

Preprint

View full text Add to dashboard Cite

show abstract

“…The total DOS calculated using DFT + DMFT has been shown in figure 2 which also exhibits shift of the O 2p band towards higher binding energy as compared to DFT, consistent with the experimental spectra and DFThybrid. Reduced Mo 4d bandwidth in DFT + DMFT suggests strong renormalization with quasiparticle weight Z ≈ 0.5 (for t 2g orbitals), consistent with earlier calculations and specific heat measurements [25,[29][30][31]. The DFT + DMFT provides a better description of the experimental spectra, as discussed later.…”

supporting

confidence: 85%

“…Also, DFT + DMFT (dynamical mean field theory) correctly predicts the nonmagnetic ground state along with octahedra rotation for the Imma structure [29]. Quasiparticle spectral weight (Z) is found to be ∼0.6 [29,30], commensurate with specific heat measurements and recent angle-resolved photoemission spectroscopy measurement [25,31]. However, DFT + DMFT fails to capture an intense satellite observed at ∼2.5 eV binding energy in hard x-ray valence band photoemission spectra.…”

mentioning

confidence: 55%

Evidence of electron correlation and weak bulk plasmon in SrMoO₃

Ali¹,

Reddy²,

Singh³

2023

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

We investigate the electronic structure of highly conducting perovskite SrMoO$_{3}$ 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 $\sim$ 3 eV binding energy remains absent in DFT, hybrid functional (DFT-hybrid) and dynamical mean field theory (DFT + DMFT) calculations. Mo 4$d$ 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 4$d$ 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 \textit{weak} plasmon satellite.

show abstract