Surface science Theoretical calculations Experimental comparison Surface phenomena Modified AECT method BCC metals Surface models Layer contractions Theoretical results Crystal structure

I have used the newly formulated Analytical Equivalent Crystal Theory method which is a modification of the AECT method is use to calculate the surface energies and surface relaxation for three low-index surface of Bcc transition metals. Fe,W and Mo. Our calculations predicted top layer contractions for the Bcc metals in reasonable agreement with experiment and theory. The data may be used as a starting point for models of surface science phenomena. The accuracy of the surface energies and relaxation is established from a comparison with other theoretical results and experiments