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Band theory of the electronic properties of solids

What is the theory of band? Solution to the Schrdinge r e quation for a pe riodic pote ntial Populating bands by e le ctrons. m e tals and non-m e tals C om pute r calculations ab initio band structure The e volution of the e le ctronic structure of the pe riodic table of e le m e nts in the crystalline state . Sum m ary: possibilitie s and lim its of band the ory

First WHAT IS A THEORY OF FREQUENCY?

Band theory is described kwantowomechanicznym behavior of electrons in a crystalline solid. As shown in Figure 1.1, an electron in a crystal is attracted by the positively charged nuclei and repelled by the other electrons.

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Figure 1.1. impact of electrons in the crystal: the electron-nucleus, electronelectron.

The basis of band theory is the assumption that these effects can be described with a periodic potential U ( r ), common to all electrons. Mathematically, the periodicity of the function U ( r ) means that it does not change as a result of displacement by a vector network R = n 1 a + n 2 b + n 3 c , U( r + R) = U( r) (1.1)

where a , b , c are the lattice base vectors, and n 1 , n 2 , n 3 , are arbitrary integers. Imagine you ( Figure 2.1 , upper graph) that U ( r ) is a composite periodically arranged potential wells. adoption of a common potential U ( r ) provides a description of the electron states with wave functions jednoelektronowych . Form of the function and value of their energy E is obtained from the solution of Schrdinger equation timeless.

(1.2)

Name of band theory comes from the most important features of the energy spectrum, obtained from the solution of equation (1.2). In contrast to the discrete levels for the isolated atoms, the energy spectrum of the crystal is characterized by bands of allowed energy of finite width (Figure 1.2).

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12/9/12

Band theory of the electronic properties of solids

Figure 1.2. energy spectrum of a single atom and crystal.

General properties of solutions to the Schrdinger equation (1.2) are presented in chapters 2 and 3 . We will see that a thorough analysis of the solutions brings surprisingly a lot of information, completely independent of the particular shape of U ( r ). Schrdinger equation resulting from the energy band structure in conjunction with the non-Pauli, defining the band filling by electrons, allows a single theory to describe the electronic properties of metals , semiconductors and insulators. To obtain quantitative information is necessary, however, a numerical solution of the Schrdinger equation for a specific crystal structure. Rules of the calculation, allowing you to "the principles of the first" series of microscopic and macroscopic properties of solids present in Chapter 4 . The results of numerical calculations are used to discuss (in the chapter. 5 ) the evolution of the electronic properties of the elements in the periodic table. In the end ( chap. 6 ) are summarized as successes and limitations of the theory.

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