Spin-lattice relaxation times of single donors and donor clusters in silicon

An atomistic method of calculating the spin-lattice relaxation times (T₁) is presented for donors in silicon nanostructures comprising of millions of atoms. The method takes into account the full band structure of silicon including the spin-orbit interaction. The electron-phonon Hamiltonian, and hence, the deformation potential, is directly evaluated from the strain-dependent tight-binding Hamiltonian. The technique is applied to single donors and donor clusters in silicon, and explains the variation of T₁ with the number of donors and electrons, as well as donor locations. Without any adjustable parameters, the relaxation rates in a magnetic field for both systems are found to vary as B⁵, in excellent quantitative agreement with experimental measurements. The results also show that by engineering electronic wave functions in nanostructures, T₁ times can be varied by orders of magnitude.