Bulk and surface electronic structure of hexagonal WC.

The bulk and surface electronic structure of hexagonal WC have been investigated by means of self-consistent scalar-relativistic calculations that apply the linear augmented-plane-wave (LAPW) method. The surface studies consider WC(0001)-W(1x1)and C (1x1) faces and assume a slab geometry with bulk interlayer spacings. Separate calculations have been carried out for symmetrical nine-layer slabs containing either W(1x1)or C (1x1) surfaces and an asymmetrical eight-layer slab containing both.