Abstract
The aim of this lecture is to give an overlook about methods developed in infinite (bulk) and semi-infinite (surface) metallic materials and some tracks to extend them to finite size systems. In this framework we will first study the effect of bond breaking and dimension lowering on electronic structure, at surfaces of pure metals (surface states, atomic level shifts, reconstructions and relaxations) and in monometallic clusters. Then we will illustrate the influence of chemical ordering on electronic structure (and vice versa) by considering firstly bulk alloys (diagonal versus off-diagonal disorder) and then bimetallic surfaces (stress effect induced by either surface segregation or epitaxial growth). These two approaches will then naturally be combined in the peculiar case of nanoalloys. The methods will be developed following two main goals. The first one is to determine local electronic densities of states (LDOS), the knowledge of which is essential to the understanding and the analysis of nano-objects. The second one is to derive from these LDOS energetic models well suited to both the degree of complexity of the systems under study (bulk and surface crystalline structure, chemical ordering, …) and their implementation in numerical simulations (Molecular Dynamics, Monte Carlo). The different sections of the lecture will be illustrated by examples issued from studies performed on systems which can be considered as archetypal in the nano-alloy community, such as CoPt, CoAu and CuAg.
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Tréglia, G., Goyhenex, C., Mottet, C., Legrand, C., Ducastelle, F. (2012). Electronic Structure of Nanoalloys: A Guide of Useful Concepts and Tools. In: Alloyeau, D., Mottet, C., Ricolleau, C. (eds) Nanoalloys. Engineering Materials. Springer, London. https://doi.org/10.1007/978-1-4471-4014-6_5
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