By Dr. Michel Lannoo, Dr. Paul Friedel (auth.)
Surfaces and interfaces play an more and more very important function in latest good nation units. during this booklet the reader is brought, in a didactic demeanour, to the fundamental theoretical elements of the atomic and digital constitution of surfaces and interfaces. The booklet doesn't faux to offer a whole review of latest difficulties and techniques. as a substitute, the authors attempt to supply basic yet qualitatively valuable arguments that practice to a wide selection of instances. The emphasis of the booklet is on semiconductor surfaces and interfaces however it additionally incorporates a thorough therapy of transition metals, a normal dialogue of phonon dispersion curves, and examples of huge computational calculations. The workouts accompanying each bankruptcy could be of significant profit to the student.
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Additional resources for Atomic and Electronic Structure of Surfaces: Theoretical Foundations
We have preferred here to write equations directly in terms of Green functions, obtaining a simpler formulation. We shall give later some numerical results obtained with this method. 4 Simple Examples of Tight-Binding Surface Bands In order to have some feeling for the modifications of the band structure due to surfaces, we now treat in detail two very simple illustrations: the semi-infinite linear chain and the (100) surface of a simple cubic lattice. The interest of treating the semi-infinite chain is due to the fact that surface problems at fixed kU are formally equivalent to a semi-infinite linear system.
The first one is a first principles theory; the second one aims at simulating defect or surface properties with the help of simple rules. In the first part of this chapter we describe the general principles of each method, giving some comments about their accuracy and the improvements that can be expected in the near future. We then discuss different techniques that can be used in quantitative calculations of surface properties. We describe various ways of calculating surface Green functions in the tight binding case.
G. 2s and 2p in diamond). It is· that description which provides the most appealing physical picture, allowing one to understand clearly the formation of bands from the atomic limit as is apparent in Fig. 1. The "minimal basis set" approximation is also used in most semi-empirical calculations. 7) 28 The tight binding approximation is defined as the use of a minimal basis set formed from free atom wave functions plus a neglect of interatomic overlaps. 8) where I is the unit matrix. The solution of the problem then requires the knowledge of the Hamiltonian matrix elements.
Atomic and Electronic Structure of Surfaces: Theoretical Foundations by Dr. Michel Lannoo, Dr. Paul Friedel (auth.)