Quantum mechanical modelling of phosphorus qubits in silicene under constrained magnetization.

A non-collinear density functional theory calculation of the electronic and magnetic structure of phosphorus-doped silicene was performed using atomic constrained magnetization. The antiferromagnetic state for the local magnetic moments of a pair of phosphorus atoms was found to be preferable both without and with constrained magnetization. A spatial change in the charge densities in the regions of substituting phosphorus atoms was shown. It was found that upon rotation from the |0〉 state to the |1〉 state, the charge density in the intermediate state changes asymmetrically relative to the bonds of the P atom with the neighbouring Si atoms.