Electronic structure of the metallic oxide 
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Falke, J.; Chang, C. F.; Liu, C. E.; Takegami, D.; Melendez-Sans, A.; Chen, C.-S.; Zhao, Lishan; Komarek, A. C.; Kuo, Chang Yang; Chen, C. T.; Tjeng, Liu Hao

doi:10.1103/physrevb.103.115125

Cited by 6 publications

(5 citation statements)

References 61 publications

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“…It should be noted that ReO 3 is not regarded as a strongly correlated system. 49,50 For this reason, we expect that the current system of Bi 2 ReO 6 is also not a strongly correlated system and the standard DFT without U is enough to describe the system. Therefore, we believe that Bi 2 ReO 6 is a weakly correlated nonmagnetic metallic system, which is consistent with the experimentally observed Pauli paramagnetic behavior.…”

Section: ■ Introductionmentioning

confidence: 99%

Design and Synthesis of a Metallic Polar Aurivillius Oxide Bi₂ReO₆

Li,

Miao

et al. 2023

Chem. Mater.

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The number of reported metallic compounds with polar crystal structures is limited due to the incompatibility of the acentricity and metallicity. Particularly, metallic oxides with polar crystal structures are rare. In this work, we designed a single-layer Aurivillius oxide Bi2ReO6 to explore metallic polar oxides. Single crystals and polycrystalline samples of Bi2ReO6 are synthesized by high-pressure methods. Bi2ReO6 crystallizes in the tetragonal structure with the polar space group P42 cm (No. 101). Bi2ReO6 consists of alternative stacking of (Bi2O2)2+ layers and perovskite-like [ReO4]2– layers. Theoretical calculations further support that Bi2ReO6 with the polar space group is more stable and the tilts of ReO6 octahedra stabilize the system and break the inversion symmetry. Our magnetic and electrical data and low-temperature specific heat data indicate that Bi2ReO6 is a Pauli metal. The calculated electronic structures for Bi2ReO6 support the metallic nature, and the density of states at the Fermi level is contributed mainly from Re 5d orbitals hybridized with O 2p orbitals.

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Section: ■ Introductionmentioning

confidence: 99%

Design and Synthesis of a Metallic Polar Aurivillius Oxide Bi₂ReO₆

Li,

Miao

et al. 2023

Chem. Mater.

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“…The methods beyond DFT, such as DFT-hybrid and DFT + DMFT, have been found to be quite successful in case of TMOs with varying strength of electron correlation. The hybrid functionals containing some part of the Hartree-Fock exchange have been very successful in correctly describing the electronic properties of many semiconductors 23,39,45 , insulators 39,46,47 and correlated metallic systems [48][49][50] . The mixing parameter α is related to the dielectric properties of a material and have been varied in order to match with the experimental results 51 even in case of metals 50 .…”

mentioning

confidence: 99%

“…The hybrid functionals containing some part of the Hartree-Fock exchange have been very successful in correctly describing the electronic properties of many semiconductors 23,39,45 , insulators 39,46,47 and correlated metallic systems [48][49][50] . The mixing parameter α is related to the dielectric properties of a material and have been varied in order to match with the experimental results 51 even in case of metals 50 . Indeed, a shift of about 0.5 eV towards higher binding energy in the O 2p band position is found for α = 0.10 as shown in the Fig.…”

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confidence: 99%

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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“…The methods beyond DFT, such as DFT-hybrid and DFT + DMFT, have been found to be quite successful in case of TMOs with varying strength of electron correlation. The hybrid functionals containing some part of the Hartree-Fock exchange have been very successful in correctly describing the electronic properties of many semiconductors [23,38,44], insulators [38,45,46] and correlated metallic systems [47][48][49]. The mixing parameter α is related to the dielectric properties of a material and have been varied in order to match with the experimental results [50] even in case of metals [49].…”

mentioning

confidence: 99%

“…The hybrid functionals containing some part of the Hartree-Fock exchange have been very successful in correctly describing the electronic properties of many semiconductors [23,38,44], insulators [38,45,46] and correlated metallic systems [47][48][49]. The mixing parameter α is related to the dielectric properties of a material and have been varied in order to match with the experimental results [50] even in case of metals [49]. Indeed, a shift of about 0.5 eV towards higher binding energy in the O 2p band position is found for α = 0.10 as shown in the figure 2.…”

mentioning

confidence: 99%

Evidence of electron correlation and weak bulk plasmon in SrMoO₃

Ali¹,

Reddy²,

Singh³

2023

J. Phys.: Condens. Matter

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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.

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Electronic structure of the metallic oxide ReO3

Cited by 6 publications

References 61 publications

Design and Synthesis of a Metallic Polar Aurivillius Oxide Bi₂ReO₆

Design and Synthesis of a Metallic Polar Aurivillius Oxide Bi₂ReO₆

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

Evidence of electron correlation and weak bulk plasmon in SrMoO₃

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Electronic structure of the metallic oxide ReO3

Cited by 6 publications

References 61 publications

Design and Synthesis of a Metallic Polar Aurivillius Oxide Bi2ReO6

Design and Synthesis of a Metallic Polar Aurivillius Oxide Bi2ReO6

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

Evidence of electron correlation and weak bulk plasmon in SrMoO3

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Product

Resources

About

Design and Synthesis of a Metallic Polar Aurivillius Oxide Bi₂ReO₆

Design and Synthesis of a Metallic Polar Aurivillius Oxide Bi₂ReO₆

Evidence of electron correlation and weak bulk plasmon in SrMoO₃