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

DOI

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, the macroscopic dielectric constants, the magnetic moments of the Mn atoms, the band structures and the 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 XPS/BIS 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.

Identifier
DOI https://doi.org/10.24435/materialscloud:gn-1t
Related Identifier https://doi.org/10.1103/PhysRevMaterials.9.015402
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:q9-n5
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2526
Provenance
Creator Abdallah, Mohamed S.; Pasquarello, Alfredo
Publisher Materials Cloud
Contributor Abdallah, Mohamed S.; Pasquarello, Alfredo
Publication Year 2025
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/gzip; text/markdown
Discipline Materials Science and Engineering