Using iron-bearing magnesium silicate perovskite as an example, we show that the Hubbard U correction is not always necessary for calculating the structural and elastic properties of iron-bearing minerals. Instead, it is the choice of DFT functionals (LDA or GGA) that may have greater impact on the quality of the predictive calculation. For iron-bearing minerals, calculations adopting LDA (LDA+U) are generally in better agreement with experimental data than those adopting GGA (GGA+U) after including zero point motion and thermal vibrational effects, as demonstrated by the room-temperature compression curve of (Mg,Fe)SiO3 perovskite. A criterion indicating the necessity of the Hubbard U correction is also discussed. As long as the standard DFT functional produces insulating ground state with correct orbital occupancy, the Hubbard U correction does not affect the computed structural and elastic properties.
Bibliographical noteFunding Information:
This work was supported primarily by the MRSEC Program of the National Science Foundation under Award Number DMR-0212302 and DMR-0819885. It was also supported by NSF grants ATM-0426757 (VLab) and EAR-0815446 . Calculations were performed at the Minnesota Supercomputing Institute (MSI).
- Hubbard U
- Iron-bearing minerals
- Lower mantle