Tables for
Volume D
Physical properties of crystals
Edited by A. Authier

International Tables for Crystallography (2006). Vol. D, ch. 2.2, p. 294

Section 2.2.1. Introduction

K. Schwarza*

aInstitut für Materialchemie, Technische Universität Wien, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
Correspondence e-mail:

2.2.1. Introduction

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The electronic structure of a solid, characterized by its energy band structure, is the fundamental quantity that determines the ground state of the solid and a series of excitations involving electronic states. In this chapter, we first summarize several basic concepts in order to establish the notation used here and to repeat essential theorems from group theory and solid-state physics that provide definitions which we need in this context. Next the quantum-mechanical treatment, especially density functional theory, is described and the commonly used methods of band theory are outlined. One scheme is presented explicitly so that concepts in connection with energy bands can be explained. The electric field gradient is discussed to illustrate a tensorial quantity and a few examples illustrate the topics of this chapter.

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