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  4. Electronic structure of α-MnO2 and β-MnO2 through GW with vertex corrections
 
research article

Electronic structure of α-MnO2 and β-MnO2 through GW with vertex corrections

Abdallah, Mohamed S.  
•
Pasquarello, Alfredo  
January 1, 2025
Physical Review Materials

Using vertex-corrected quasiparticle self-consistent GW schemes, we address the electronic structure of two manganese dioxide polymorphs, α-MnO2 and β-MnO2. In particular, we determine the fundamental band gaps, macroscopic dielectric constants, magnetic moments of the Mn atoms, band structures, and associated densities of states. Additionally, we obtain the imaginary component of the dielectric function ϵ2(ω) from the solution of the Bethe-Salpeter equation. For β-MnO2, we record overall good agreement when comparing the density of states with X-ray photoelectron spectroscopy and/or bremsstrahlung isochromat spectroscopy spectra and the dielectric function ϵ2(ω) with optical response spectra. Applied to α-MnO2, whose pristine bulk structure is poorly characterized, our work provides a prediction at the same level of theory. The quality of the achieved description is further supported by comparisons with experimental spectra of nanostructured and doped variants. This study demonstrates that state-of-the-art GW methods successfully account for key electronic-structure features of MnO2 polymorphs.

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Type
research article
DOI
10.1103/PhysRevMaterials.9.015402
Scopus ID

2-s2.0-85216112051

Author(s)
Abdallah, Mohamed S.  

École Polytechnique Fédérale de Lausanne

Pasquarello, Alfredo  

École Polytechnique Fédérale de Lausanne

Date Issued

2025-01-01

Published in
Physical Review Materials
Volume

9

Issue

1

Article Number

015402

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
February 3, 2025
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/246453
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