The d-band effects on the reconstruction of the (001) surface of Mo and W were discussed. An energy change caused by the reconstruction was calculated using a tight-binding model with Haydock et al.'s recursion method and the result was consistent with experiments.

Theory of the Electronic Origin of the Surface Reconstruction of the (001) Surface of Mo and W. K.Terakura, I.Terakura, Y.Teraoka: Surface Science, 1979, 86, 535-41