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Accurate DFT simulation of complex functional materials: Synergistic enhancements achieved by SCAN meta-GGA
Da Ke1, Jianwei Sun2, Yubo Zhang1
1Minjiang Collaborative Center for Theoretical Physics, College of Physics and Electronic Information Engineering, Minjiang University, Fuzhou 350108, China.
The strongly constrained and appropriately normed (SCAN) density functional accurately simulates complex functional materials, outperforming PBE by reducing self-interaction error. SCAN improves predictions of ionicity, orbital compactness, and d-orbital anisotropy, crucial for materials like ferroelectrics and multiferroics.
Area of Science:
- Materials Science
- Computational Chemistry
- Condensed Matter Physics
Background:
- Complex functional materials exhibit competing bond orders, challenging standard simulation methods.
- Accurate electronic property prediction is vital for designing novel materials.
Purpose of the Study:
- To evaluate the strongly constrained and appropriately normed (SCAN) density functional for simulating complex functional materials.
- To compare SCAN's performance against the Perdew-Burke-Ernzerhof (PBE) method.
Main Methods:
- Simulations of displacive ferroelectrics (BaTiO3, PbTiO3) and magnetoelectric multiferroics (BiFeO3, YMnO3).
- Utilized SCAN and PBE density functionals, including SCAN+U and PBE+U.
- Analysis of electron densities to understand SCAN's operational principles.
Main Results:
- SCAN demonstrates reduced self-interaction error compared to PBE.
- SCAN yields more accurate ionicity, compact orbitals, and better d-orbital anisotropy predictions.
- SCAN+U significantly lowers the calculated bandgap for YMnO3 compared to PBE+U, indicating improved correlation treatment.
Conclusions:
- SCAN offers significant improvements for simulating complex functional materials.
- Its ability to reduce self-interaction error leads to more accurate electronic structure predictions.
- SCAN shows promise for wider adoption in computational materials modeling.
