2026-08-03T02:57:13Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:ydn09-ngs56 2026-01-29T12:13:42Z community-mcarchive openaire_data

Warda, Kinga Warda, Kinga Macke, Eric Timrov, Iurii Colombi Ciacchi, Lucio Kowalski, Piotr M. 2025-12-19 <p>This dataset accompanies the study "Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds" and provides input and output files used to investigate the electronic structure of AUO<sub>4</sub> compunds (A = Ni, Mn, Co). The calculations systematically compare standard PBEsol density-functional theory (DFT), shell-averaged DFT+U, and orbital-resolved DFT+U approaches based on orthogonalized atomic orbital (OAO) projectors. The dataset includes self-consistent-field calculations, geometry optimizations, and projected density of states data. In addition, hybrid-functional HSE06 calculations performed with VASP are provided for benchmarking purposes. A detailed molecular orbital and bonding analysis for NiUO<sub>4</sub>, carried out using the LOBSTER code, is also included to elucidate orbital hybridization and chemical bonding effects.</p> application/zip text/markdown https://doi.org/10.24435/materialscloud:mk-d8 oai:materialscloud.org:ydn09-ngs56 mcid:2025.201 eng Materials Cloud https://doi.org/10.48550/arXiv.2508.16435 https://doi.org/10.1021/acs.jctc.5c01406 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:r4-ra info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode DFT+U orbital-resolved electronic structure actinide materials Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds info:eu-repo/semantics/other