Abstract
Molecular orbital calculations based on Pauli principle and Hund rule reveal spin-polarized electronic states of pyramidal zinc blende nanostructures. Four models of pyramidal clusters, comprising six layers, were constructed with the cluster axes parallel to the crystallographic and axes in the zinc blende. Dangling bonds of the bottom of the cluster are terminated by H atoms. The spin multiplicities of the clusters were estimated for GaN, GaAs, and Si. Highly spin-polarized states were induced by the unpaired electrons on the surfaces of the nanostructures. The clusters present paramagnetic properties. The results were compared with the first-principles calculations for GaN, which indicated feasibility of our phenomenological method. Peculiar size dependent properties of spin polarization of pyramidal nanostructures are suggested for fine magnetic measurement.
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