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Electrons in a Weak Periodic Potential

1 One Dimension

Consider electrons in a weak periodic potential in one-dimension. A state |ki is mixed with states

|k + Gi, where G = 2πn/a is reciprocal lattice vector. Here n is an integer and a is the periodicity

of the potential, which we take to be unity in what follows. Fig. 1 shows the results of a calculation

of the energy in units where h ¯ 2 /2m = 1, so the unperturbed energy is k 2 . The first Brillouin zone is

−π < k ≤ π. For each value of k, we assume that the periodic potential gives a non-zero matrix element

(with fixed value 2) between the five states k, k ± 2π and k ± 4π. The 5 × 5 matrix is diagonalized and

the eigenvalue closest to the unperturbed value of k 2 is plotted. Fig. 1 is in the extended zone, and the

dotted line shows the unperturbed energy. The actual energy follows this quite closely except for gaps

at the edges of the Brillouin zones, indicated by the dashed vertical lines in Fig. 1.

Figures 2 and 3 present the same data in the reduced and repeated Brillouin zones. Since the wave

vectors k and k + 2πn are equivalent, the information in Figures 1 to 3 is the same.

**Figure 1: The band structure of a one-dimensional model in the extended zone scheme. The dotted
**

line is the unperturbed energy, ǫ0k = k 2 . There are gaps in at the boundaries of the Brillouin zones,

k = ±nπ, in units where the lattice spacing is a = 1.

**Notice that in this one dimensional model, there is always a gap at the Brillouin zone boundaries,
**

even for an arbitrarily weak potential. As we shall see below, this is not the case in higher dimension

where the Brillouin zone boundary is a line (in 2-d) or a surface (in 3-d), rather than just two points

as here. (Whether or not an energy gap appears in two or three dimensions depends on the strength of

the periodic potential compared with the width of the unperturbed band.)

If N a is the length of the system, then there are N k-values in each band, and hence each band can

accommodate 2N electrons, the factor of 2 coming from the spin degree of freedom. Since a filled band

is inert, this one-dimensional model would always be an insulator for two electrons per cell.

1

Figure 3: Same as Fig.Figure 2: Same as Fig. 1 but in the reduced zone. 2 . 1 but in the repeated zone.

k − 2π. −2π. the bottom of the upper band in the h10i direction lies above the top of the lower band in the h11i direction. For even greater occupancy. 6. The corresponding Fermi energy is indicated by line (a) in Figs. A model with a weak periodic potential has been assumed as discussed in the text. while some states at the bottom of the upper band would be occupied. One sees that. There is a gap at the edge of the Brillouin zone. while for two electrons per cell the area of occupied states is equal to that of the Brillouin zone. (kx . The unperturbed energy is ǫ0k = k 2 . ky ) with kx = k. a. The lines marked (a). for two electrons per site.2 Two Dimensions The dispersion relation for a similar calculation on a two-dimensional square lattice is shown in Figs. Hence. which is along the h11i direction. (kx . Figure 4: The dispersion relation along the h10i direction. ky ) with kx = k. The occupied states and the Fermi surface are shown schematically in Figs. k + 2π. 4 and 5 for occupancy 3 . Note that with one electron per cell the area of occupied states is half that of the first Brillouin zone. 7. the nine states. For a greater occupancy (a bit less than 2) the Fermi energy (shown by the line (b) in Figs. 2π. In the data for Figure 4. Similar considerations apply in 3-d. The unperturbed energy is ǫ0k = k 2 . the Fermi energy (shown by the line (c) in Figs. 4 and 5. The unperturbed energy is ǫ0k = 2k 2 . In the data for Figure 5. 4 and 5. In both cases the 9 × 9 matrix is diagonalized and the energy closest to the unperturbed value is plotted. 6-8 for different fillings. we assume that the filling is less than unity so all the occupied states have k small compared with the edge of the Brillouin zone and the Fermi surface is roughly circular. Hence the system would be a metal. k + 2π. which is along the h10i direction. are assumed mixed (by a fixed matrix element of size 1). k − 2π and ky = 0. for a two- dimensional square lattice with lattice spacing. k − 2π and ky = k. In Fig. the nine states. set to unity. some states at the top of the lower band would be unoccupied. see Fig. (b) and (c) correspond to the Fermi energies of Figs. 6-8 respectively. are mixed (again by a matrix element of size 1). in the extended zone scheme. 4 and 5) lies in the gap for the dispersion relation along the h10i direction and so the Fermi surface has “necks” which reach out to touch the boundary of the Brillouin zone. k + 2π. for the parameters used here.

4 but along the h11i direction. 4 .Figure 5: The same as for Fig. The box indicates the boundary of the first Brillouin zone. The Fermi energy corresponds roughly to that indicated by line (a) in Figs. ky kx Figure 6: A sketch of the occupied states (shaded region) and Fermi surface for a model of electrons in a weak periodic potential for a two dimensional square lattice. The unperturbed energy is ǫ0k = 2k 2 . 4-5. The occupancy in this case is less than one electron per cell and the Fermi surface is roughly spherical. Notice that the top of the lower band here lies above the bottom of the upper band in Fig. 4.

The Fermi energy corresponds to line (c) in Figs. 5 . 4-5. i. i. it occurs at a gap in the h10i direction. ky kx Figure 7: Same as Fig. 6 but for a filling a little less than 2 electrons per site where the Fermi surface forms “necks” which touch the edges of the Brillouin zone. 4-5. ky kx Figure 8: Same as Fig. it lies in the lower band along the h11i direction but in the upper band in the h10i direction.e. In addition to some unocuppied states in the first band (near the corners of the zone).e. 7 but for a filling of 2 electrons per site. The Fermi energy corresponds to line (b) in Figs. there are also some occupied states in the second branch (shown here in the extended zone) near the zone boundary along the h10i direction.

Sr in the second column of the periodic table have one atom per cell (and hence two electrons outside closed shells per unit cell) and are metals. a weak periodic potential does not necessarily open up an energy gap in general. though it will open up an energy gap if the periodic potential is big enough. Br and I. which are called Mott insulators. is an insulator.e. be metallic. Each band can hold two electrons per cell (the factor of two coming from the spin) so materials with an even number of electrons outside closed shells per unit cell may be either metallic or insulating. 1 However. 6 . Elements in column 7. the elements. Strong correlations among the d-electrons make MnO an insulator and also an antiferromagnet. These materials. i. we have seen that in two and higher dimensions. the Mn has 5 d-electrons and the number of s and p electrons per unit cell is even. F. but form molecular solids with two atoms per unit cell. Hence the Fermi surface is as shown in Fig. any material which has an odd number of electrons per cell outside closed shells must. Mg. Rb and Cs in the first column of the periodic table all have one atom per unit cell (and hence one electron outside closed shells per unit cell) and are metallic. solid hydrogen. unlike the situation in one-dimension. according to the independent electron approximation. which forms a molecular solid H2 and so has two electrons per cell. Be.1 For example. It is. An example is MnO. Thus it is permissible for them to be insulators as observed. 8. Na. have an odd number of electrons per unit cell and yet are insulators because of strong Coulomb interactions. On the other hand. K. there can be exceptions due to strong Coulomb interactions between electrons which are neglected in the independent electron approximation. have an odd number of electrons per atom. Li. for which has one formula unit per unit cell. 3 Conclusions To conclude. By contrast. however. For example the elements.of 2) is in the lower part of the second band along the h10i direction but still in the first band along the h11i direction. Cl. speculated that solid hydrogen becomes metallic under high pressure (and it is further argued that metallic hydrogen occurs in the core of Jupiter). and so they have an even number of electrons per cell.

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