Multilayer relaxation in and electronic properties of the Rh(111) surface

The structural and the electronic properties of the Rh(111) surface have be en calculated by employing a self-consistent semi-relativistic version of t he full-potential linearized augmented planewave (FLAPW) method. The multil ayer relaxations were calculated to be -1.63, -0.22, 0.51, and -0.10 % from the surface layer to the inner layer. We newly found an unoccupied surface resonance state along the <(Gamma M)over bar> symmetry axis (located at 0. 34 eV above E-F at the <(Gamma)over bar>-point). A detailed analysis of the surface electronic states is presented, and better criterion is proposed f or the surface state in band calculations.