DFT+U Band Gap Benchmarking for 20 Semiconductor Compounds

An extensive assessment of DFT+U band gap predictions for 20 compounds containing transition-metal or p-block elements. The study compares results using nonorthogonalized and orthogonalized atomic orbitals as Hubbard projectors, finding the latter provide the most accurate gaps. This work by Nicole E. Kirchner-Hall demonstrates a method for reliable band gap prediction at moderate computational cost.

Use Cases

• Benchmarking DFT+U parameterization methods based on the comparison of orthogonalized and nonorthogonalized projector functions.
• Training machine learning models for band gap prediction using the computational results for 20 compounds.
• Validating computational workflows for optoelectronic device modeling based on the assessed band gap accuracy.
• Informing materials discovery for photoelectrochemical cells based on the studied oxides, nitrides, sulfides, oxynitrides, and oxysulfides.

Strengths

• Focuses on 20 specific compounds containing transition-metal or p-block elements.
• Compares two distinct computational approaches: using nonorthogonalized versus orthogonalized atomic orbitals as Hubbard projectors.
• Uses self-consistent ab initio U parameters obtained from density-functional perturbation theory.

Limitations

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

Provenance

Source

Pennsylvania State University

Collection Method

Computational study using density-functional theory with Hubbard U correction (DFT+U).