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. 2024 Nov 5;12:1480356. doi: 10.3389/fchem.2024.1480356

TABLE 1.

Calculated Hubbard parameters of each atom in eV. The values on the right in each cell of U represent the calculated Hubbard parameter when DFPT is applied to the ground state of the value on the left.

Iteration U Ni U Fe U W
NiWO 4
1 6.0 | 6.5951 3.4 | 3.4487
2 6.6 | 6.5727 3.4 | 3.4571
2, q = 1 × 2 × 2 6.6 | 6.6125 3.4 | 3.4668
2, q = 2 × 4 × 4 6.6 | 6.6143 3.4 | 3.4669
Fe 0.5 Ni 0.5 WO 4
1 6.9 | 6.3946 6.9 | 6.3772 3.5 | 3.4960
2 6.4 | 6.4320 6.4 | 6.4338 3.5 | 3.4718
2, q = 1 × 2 × 2 6.4 | 6.4731 6.4 | 6.5612 3.5 | 3.4865
2, q = 2 × 4 × 4 6.4 | 6.4740 6.4 | 6.5763 3.5 | 3.4875
3, q = 2 × 4 × 4 6.5 | 6.4651 6.6| 6.5522 3.5 | 3.4858