The electronic and transport properties of three metallic glass systems, a-Cu 6 oZr 4 o, tf-Mg 75 Zn 2 5, and <2-Ni, are studied by means of realistic microscopic real-space calculations. At low temperature, the transport properties are controlled by the magnitude and the shape of the conductivity function o E near the Fermi energy. It is shown that for a stable metallic glass the Fermi energy is quite close to a local minimum in GE and this causes the negative temperature coefficient of resistivity which is purely due to the elastic scattering of the conduction electrons from the disordered atoms.PACS numbers: 71.25. Mg, 72.15.Cz The theory of electronic transport in noncrystalline solids has been a subject of intense research for many years. 1,2 In metallic glasses (MG), many interesting phenomena such as a negative temperature coefficient (NTC) of resistivity, the Mooij correlation for resistivity and/or thermoelectric power, the sign of the Hall coefficient, the resistivity anomaly, etc., have stimulated the development of many theoretical models for their explanation. These include the generalized Ziman theory, 3 the Mott s-d scattering theory, 4 the two-level tunneling (Kondo-type effect), 5 interactions involving localized states, 6 and ones based on weak localization or quantum coherence, 7 as well as many others. 8 Each of these models usually can explain a particular phenomenon or the results for a particular type of system but fails in other instances. In recent years, the theory of weak localization appears to be quite successful in explaining the transport properties of many MG, 7 especially the Mooij correlation. 7 " 9 Yet, the theory is sufficiently general that in applying it to a specific system one has to estimate parameters, such as elastic-scattering time, r e i, density of states (DOS) at the Fermi level (£>), and number of free charge carriers per atom, etc., in order to be able to compare with measurement. It is not uncommon that the choice of these parameters, in some case, is influenced by the anticipated outcome. It is therefore highly desirable that a large-scale quantum-mechanical calculation based on first principles be performed on specific amorphous MG. Such a calculation will provide deep insight into the scattering processes at the microscopic level and serve as a possible criterion to check the validity or the invalidity of a particular theoretical model. There have been many electronic structure calculations on MG using different computational schemes. 2 Most of these calculations aim at obtaining the DOS functions and inferring from them other properties. Some attempts to calculate the transport properties directly were hampered by approximations or the use of adjustable parameters that were inherent to the method. 10 The transport properties of randomly substituted alloys on a regular lattice have been successfully treated by the first-principles Korringa-Kohn-Rostoker coherent-potential-approximation (KKR-CPA) method. 11 However, the extension to the toplogically disordere...
