“…Hopping between the d yz orbital and the p z orbital of the oxygen on the z-axis is also prohibited by symmetry. The only symmetry-allowed matrix element involving the d yz orbital, t 2 1,3 , corresponds to hopping to the p z orbital of nearest-neighbor oxygens on the y axis, since both orbitals are described by the same dependence cos(θ y ) on the rotation angle around the y-axis. By the cubic symmetry of STO, the only finite matrix element involving hopping between the d yz orbital of Ti and the p y orbitals of oxygens is t 3 1,2 = t 2 1,3 , which corresponds to hopping along the z-axis.…”