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(a) DOS plots calculated for the bulk wurtzite GaN with one Ga-vacancy. (b) DOS plots calculated for the surface of wurtzite GaN with one Ga-vacancy. The partial DOS plot is for the three N atoms surrounding the Ga-vacancy. (c) DOS plots calculated for the surface of wurtzite GaN with one N-vacancy. The partial DOS plot is for the three Ga atoms surrounding the N-vacancy.
FM coupling between the spins of the N-dangling bonds on the surface of GaN with the (0, 3) configuration of two Ga-vacancies: (a) Illustration of the mechanism of through-bond spin polarization. (b) Spin densities on the N and Ga atoms calculated for the unrelaxed surface, where the N and Ga atoms of only the top two GaN-layers are shown. The up-spin and down-spin densities, represented by blue and red contour-surfaces, respectively, occur on the N and Ga atoms, respectively.
Relative formation energies calculated for an isolated Ga-vacancy and an isolated N-vacancy in the bulk GaN and on the surface of GaN.a
Values of the relative stability , the magnetic energy difference , the distance between the Ga-vacancy sites (in the unrelaxed surface structure) and the Curie temperature calculated for the (0, ) configurations of two Ga-vacancies on the surface of GaN.
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