Fig. 7: First-principles calculations for the NiO under strains.

a Structural guidance of bulk NiO. The gray, dark green and red balls represent the spin-up and spin-down Ni as well as O atoms, respectively. b Biaxial strain dependent magnetic easy axis of NiO. The direction of magnetization (\(\vec{m}\)) was rotated within the (\(1\bar{1}0\)) plane by an angle of θ with the [110] direction as reference. c Biaxial strain dependent PDOS of Ni-\({d}_{{xz}}/{d}_{{yz}}/{d}_{{z}^{2}}\) and O-\({p}_{z}\) orbitals. It should be noted that the spin-down PDOSs are not shown for clarity as they identical to the spin-up components due to the antiferromagnetic nature of NiO.