AUO4 Compounds: DFT+U Calculations for Mixed d-f Electron Systems

Kinga Warda of Forschungszentrum Jülich provides input and output files for electronic structure calculations on AUO4 compounds (A = Ni, Mn, Co). The dataset includes self-consistent-field calculations, geometry optimizations, and projected density of states data from PBEsol DFT, shell-averaged DFT+U, and orbital-resolved DFT+U approaches. Hybrid-functional HSE06 calculations and a detailed molecular orbital analysis for NiUO4 are also provided for benchmarking.

Use Cases

• Benchmarking orbital-resolved DFT+U methods based on the provided HSE06 hybrid-functional calculations.
• Analyzing orbital hybridization and chemical bonding effects using the included LOBSTER code analysis for NiUO4.
• Comparing standard DFT, shell-averaged DFT+U, and orbital-resolved DFT+U approaches for mixed d-f electron systems.
• Investigating the electronic structure of specific AUO4 compounds (Ni, Mn, Co) using the provided projected density of states data.

Strengths

• Includes data from three distinct computational approaches (PBEsol DFT, shell-averaged DFT+U, orbital-resolved DFT+U) for systematic comparison.
• Provides hybrid-functional HSE06 calculations performed with VASP for benchmarking purposes.
• Contains a detailed molecular orbital and bonding analysis for NiUO4 carried out using the LOBSTER code.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• Last update date is unknown; freshness unverified.

Provenance

Source

Forschungszentrum Jülich

Collection Method

Computational simulations using density-functional theory (DFT) methods.