Occupation matrix control of plutonium monocarbide using DFT + U: accommodation of single carbon vacancy

Rong Yang (), Zhe Zhang and Bin Tang
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Rong Yang: Chongqing Jiaotong University, College of Materials Science and Engineering
Zhe Zhang: Chongqing Jiaotong University, College of Materials Science and Engineering
Bin Tang: Chongqing City Management College, School of Business Administration

The European Physical Journal B: Condensed Matter and Complex Systems, 2025, vol. 98, issue 12, 1-8

Abstract: Abstract The density functional theory (DFT) + U approach is unable to accurately characterize the electronic structure of stoichiometric plutonium monocarbide (PuC). To this end, we utilize a method that monitors the occupation matrix (OM) of the correlated orbitals to which the Hubbard term is applied. We show that without controlling the OM, employing the Dudarev approach within the DFT + U framework systematically yields the first metastable state, lying 0.35 eV per Pu4C4 unit above the ground state. Our results show that when applied to PuC, the OM-controlled DFT + U approach successfully reproduces the dominant features of its photoelectron spectra, with three sharp peaks detected within 1 eV. We further apply the OM control scheme to model non-stoichiometric plutonium monocarbide (PuC0.75), assessing the impact of metastable states on its total energy, electronic properties and structural characteristics. Finally, we employ the OM control scheme to calculate the formation energies of the single carbon vacancy in PuC. In addition, to confirm the consistency of the proposed procedure, our results are cross-compared with previous theoretical studies and experimental data. Graphical abstract

Date: 2025
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DOI: 10.1140/epjb/s10051-025-01100-3

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