The total and atomic magnetic moments of the Ti2FeAs compound by different exchange–correlation potentials (XC) (LSDA, PBE-GGA and mBJ-GGA). Mtot (μB): total magnetic moment; MTi (μB): Ti magnetic moment; MTi (μB): Ti magnetic moment; MFe (μB): Fe magnetic moment; MAs (μB): As magnetic moment; and Mint (μB): the magnetic moment in the interstitial region.
| Ti2FeAs | Magnetic moments | ||
|---|---|---|---|
| XC | LSDA | PBE | mBJ |
| M int (μB) | 0.42059 | 0.47275 | 0.38518 |
| M Ti (μB) | 1.05515 | 1.27260 | 1.29355 |
| M Ti (μB) | 0.32871 | 0.38989 | 0.30102 |
| M Fe (μB) | 0.66295 | 0.79218 | 1.01465 |
| M As (μB) | 0.02388 | 0.02199 | 0.00579 |
| M tot (μB) | 2.49127 | 2.94942 | 3.00020 |