Abstract
Using the first-principles method with the generalized gradient approximation, we have investigated the surface stability, structural relaxation, and electronic structure of WB 2 surfaces. The calculated surface free energy indicates that the (001)-BB surface is most energetically favorable over the range of the chemical potential for boron. Large surface rumpling appears on the (100) type surfaces and (110) surface due to the unsaturated chemical bonds and the unbalanced atomic interaction at the surface area. An analysis of calculated DOS reveals that surface state is mainly formed by the first-layer atomic orbitals for each surface.
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