Mohamed S. Abdallah^1*, Alfredo Pasquarello^1*

1 Chaire de Simulation à l'Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

* Corresponding authors emails: mohamed.abdallah@epfl.ch, alfredo.pasquarello@epfl.ch

DOI10.24435/materialscloud:gn-1t [version v1]

Publication date: Jan 14, 2025

How to cite this record

Mohamed S. Abdallah, Alfredo Pasquarello, Electronic structure of α-MnO₂ and β-MnO₂ through GW with vertex corrections, Materials Cloud Archive 2025.10 (2025), https://doi.org/10.24435/materialscloud:gn-1t

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
GW_MnO2_examples.tar.gz MD5md5:ecf02305e38fb010bb0abb398f905eef	2.9 KiB	POSCAR files for the structures of MnO2 investigated in the study, as well as example scripts for GW and BSE calculations.

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External references

Keywords

electronic structure GW many-body perturbation theory vertex corrections manganese oxide