Total energy all-electron theory of surface structural, electronic, and magnetic properties

Abstract

In the last decade, intense experimental efforts using advanced techniques for sample preparation and characterization have provided a vast quantity of data. These developments have challenged present theoretical understanding and have encouraged the development of theoretical methods interpreting the phenomena observed. Our total energy all-electron local density theoretical approach, implemented as the full potential linearized augmented plane wave (FLAPW) method, is described and shown to have high precision (to 10−9 in the total energy) and stability for describing the structural, electronic, and magnetic properties of (i) free surfaces [including surface relaxation and reconstruction, e.g., W(001)], (ii) interface phenomena in Au/Cr/Au(001) sandwiches [e.g., prediction of the enhanced magnetic moment on the interface Cr site], (iii) catalytic promotion and poisoning of molecular dissociation on surfaces [e.g., CO + K or S/Ni(001)]. The three examples just cited illustrate the present predictive power and sophistication of total energy all-electron calculations in elucidating properties of direct interest to experimentalists.