Table 5 Magnetic Moments (\(\mu _B\)) of Atoms in TiMnCrZ and NiMnCrZ (\(Z =\) Sb, Sn) Alloys using Different Functionals.
| Â | NiMnCrSn | NiMnCrSb | TiMnCrSn | TiMnCrSb | ||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Â | PBE | PBE0 | DFT+U | SCAN | PBE | PBE0 | DFT+U | SCAN | PBE | PBE0 | DFT+U | SCAN | PBE | PBE0 | DFT+U | SCAN |
\(\mu _{\text {Ti/Ni}}\) | 0.176 | 0.166 | 0.003 | 0.415 | 0.067 | 0.077 | 0.046 | 0.163 | \(-\)0.474 | \(-\)0.473 | \(-\)0.861 | \(-\)0.612 | \(-\)0.712 | \(-\)0.384 | \(-\)0.384 | \(-\)0.854 |
\(\mu _{\text {Mn}}\) | 3.46 | 3.26 | 3.806 | 3.706 | \(-\)2.472 | \(-\)2.473 | \(-\)3.402 | \(-\)3.139 | 1.114 | 1.132 | 1.665 | 0.854 | 1.398 | 0.985 | 0.985 | 0.458 |
\(\mu _{\text {Cr}}\) | \(-\)2.675 | \(-\)2.44 | \(-\)3.118 | \(-\)2.867 | 2.757 | 2.757 | 3.294 | 2.967 | 2.11 | 2.102 | 2.407 | 2.628 | 1.522 | 1.3 | 1.312 | 1.514 |
\(\mu _{\text {Sn/Sb}}\) | 0.019 | 0.018 | 0.027 | 0.034 | 0.0016 | 0.0016 | 0.003 | \(-\)0.008 | \(-\)0.034 | \(-\)0.032 | \(-\)0.078 | \(-\)0.039 | \(-\)0.065 | \(-\)0.024 | \(-\)0.026 | \(-\)0.015 |
\(\mu _{\text {int}}\) | \(-\)0.078 | \(-\)0.096 | \(-\)0.206 | 0 | 0.281 | 0.283 | 0.385 | 0 | 0.234 | 0.233 | \(-\)0.064 | 0 | \(-\)0.142 | 0.1191 | 0.121 | 0 |
\(\mu _{\text {total}}\) | 0.902 | 0.908 | 0.442 | 1.15 | 0.628 | 0.627 | 0.326 | 0.56 | 2.962 | 2.961 | 3.068 | 2.99 | 2 | 1.996 | 1.997 | 1.97 |