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. 2021 Mar 23;11:6706. doi: 10.1038/s41598-021-85945-5

Table 2.

Mulliken population analysis for x=0.25, 0.50.

x U MnLSMO Mnfar MnNN MnNN
(eV) Q M Q M Q M Q M
0.25 FM 0 1.70 3.60 1.70 3.63 0.99 3.64
4.5 1.75 3.84 1.73 3.97 1.17 4.16
SF 0 1.70 3.61 1.08 3.87 1.08 − 3.24
4.5 1.74 3.84 1.15 4.08 1.18 − 3.62
0.50 FM 0 1.71 3.36 1.69 3.50 1.17 3.79
4.5 1.76 3.62 1.76 3.76 1.22 4.01
SF 0 1.71 3.50 1.12 3.73 1.12 − 3.35
4.5 1.76 3.75 1.19 3.98 1.21 − 3.70

MnNN are the nearest neighbors to the oxygen vacancy and Mnfar refers to a Mn atom far away from the defect. MnLSMO stands for a reference Mn atom of the pristine system. Q (e) represents the valence charge and M (μB), the spin.