Abstract
In this paper, we have calculated the atomic and electronic structure of GaN( 1 0 1 ¯ 0 ) surface using an augmented plane wave plus local orbital (APW + lo) method. It is found that the surface is characterized by a top-layer bond-length-contracting rotation relaxation. The surface Ga atom moves towards the substrate and tends to form a planar sp 2-like bonding. While the surface N atom tends to a p 3-like bonding. Surface relaxation induces the transformation from metallic to semiconducting characterization.
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