The surface energy is the excess energy caused the creation of the surface in a bulk. It depends on the total energy of slabs, and the energy of the reference bulk phase. Maybe non-spin-polarized bulk has lower energy than spin-polarized one, and the difference is larger than the difference between non-spin-polarized and spin-polarized slabs.
Cheers, Haibo On Mon, Nov 23, 2009 at 9:18 AM, John Appleton <[email protected]>wrote: > Dear users, > > I performed spin-polarized and non-spin-polarized calculations on a slab. I > find the spin-polarized slab to have a lower energy than the > non-spin-polarized slab. But the surface energy of the non-spin-polarized > slab has a lower surface energy than the spin-polarized slab. > > I was expecting a consistency between the slab total energies and surface > energies, that is, the slab with the lowest energy should have the lowest > surface energy. I must mention the trend is the same irrespective of how the > surface energy was computed (be it the usual way or the linear fit method). > > Is my reasoning not correct? > > Thanks >
