Calculation of the density of states at the (100) and the (110) surfaces of molybdenum

The variation of the Korringa-Kohn-Rostoker method sometimes used in low-energy-electron diffraction, which builds up the semi-infinite solid from a sequence of layers, is used to calculate the local density of states in the (100) and (110) surfaces of molybdenum. Contributions from extended band states and surface states are calculated separately and compared with results of other methods. The results are more bulk-like than nearest-neighbor tight-binding calculations. © 1978 The American Physical Society.