An Investigation into the Dynamics of Classical and Quantum Free Electrons

Ciarn Conneely, Anthony N. Collins and Jack M. Rankin Department of Physics University of Warwick, Coventry February 7, 2013
was developed.

Abstract We created and studied computer simulations of

the Drude and Sommerfeld models of metals with the intention of developing an understanding and intuition of how the models work. We attempted to understand the trajectories of electrons in our two models and compared these to the experimental results obtained indirectly by observing how the application of a magnetic field alters the response of a material to an electric field. We concentrated our efforts on understanding the Hall Effect and the corresponding Hall Angle, and seeing whether our models correspond to theory.

1.2

THE SOMMERFELD MODEL

INTRODUCTION

Unlike the Drude model the Sommerfeld Model incorporates 2 quantum effects : It does this by including the effects of the Pauli 3 Exclusion Principle . For our purposes the Sommerfeld Model is nothing more than the Drude Model with the single modification that the electron velocity distribution is taken from the FermiDirac Distribution rather than the classical Maxwell-Boltzmann. It is important to note that even though the model includes the Exclusion Principle it still works on the assumption that the electrons do not interact with one another.

Metals are unique in that they share a set of properties that other solids lack. One such property is that metals exhibit high Electrical Conductivity (a measure of a materials ability to conduct an electrical current). Why is this? To understand this behaviour it is necessary to create models demonstrating this property. The first attempt (a classical effort) was the Drude Model.

1.3

OBJECT OF THIS PAPER

1.1

THE DRUDE MODEL

The object of this paper is to develop our understanding of electron behaviour (in a metal) when both a magnetic and electric fields are applied by comparing and contrasting our results from our two simulations. Specifically we concentrate on calculating the Hall Angle in both models and seeing how these correspond to reality.

The model uses the idea of a gas of electrons and treats classically the microscopic behaviour of electrons. The electrons do not interact with one another but instead have probability t/ of colliding with an ionic core in time t. The result is electron behaviour like pinballs in a pinball machine (the ionic core is stationary in a collision and result in an instantaneous change in velocity). At this scattering event the position is unchanged and a new velocity assigned (consistent with the Maxwell-Boltzmann 1 Distribution for temperature T). Unfortunately the Drude model has failings, namely, it does not correspond to experiment when considering electronic heat capacity and thermal conductivity. Hence the Sommerfeld Model

1.4

STRUCTURE OF THIS PAPER

Section 2 examines some of the theory behind our simulation in a greater degree of detail than in the introduction. Section 3 takes the reader through some of the simulations we performed, while Section 4 details our results. Section 5 and 6 are a discussion and conclusion respectively and finally Section 7 is the appendix.

THEORY

We wished to assess electronic behaviour when a magnetic field was applied perpendicularly to the current in a metal. We call this scenario a crossed field. First note that, if treated classically (i.e. within the Drude Model), electron motion between scattering events is governed by 4 Newtons Second Law with a force given by Eq. (2.1): ( ) (2.1)

For simplicity, and without loss of generality, we will consistently orientate our fields such that: Figure 1.1: Trajectory of an electron, scattering off ions, according to the simplistic assumptions of the Drude Model.
2 1

Contrast with kinetic theory of ideal gases. In kinetic theory the collisions that lead to equilibrium are between gas molecules, however in the Drude model no interactions between electrons exist.

After all, electrons often do not behave as classical particles. Requiring the replacement of the Maxwell-Boltzmann Distribution with the Fermi-Dirac Distribution 4 Often known as the Lorentz Force
3

 Hence Eq. (2.1) becomes: ( )

(2.2)

(2.3) These imply: ( ) (2.4) Where is the charge, and the mass, of an electron. Figure 2.1: The Hall Effect and the directions of the Hall Voltage for a current travelling in x direction and magnetic field in the z direction. up on the lower surface of the metal and the consequent electric field is the Hall Voltage. In a steady-state Eq. (2.6) becomes: (2.9) To garner more meaningful results we often need consider the average response of electrons to applied crossed fields as opposed to the dynamics of individual electrons. If we take the Drude Formula :
( ) ( )
5

It is important to note that these accelerations have no bearing on the instantaneously assigned velocities at collisions and only apply between scattering events. They are also only true for each individual electron. This is not the same thing as saying these accelerations apply to the average velocity of an electron, the socalled drift velocity which we now discuss.

2.1

DRIFT VELOCITY

Equivalently :

( )

(2.5)

(2.10) In equilibrium the Hall Field will balance the Lorentz Force and current will only flow in the x direction so we can assume , hence: (2.11)

Combine Eq.s (2.3) and (2.5): ( Which implies: ( ) (2.7) ) (2.6)

The effect of this additional term in Eq. (2.6) is to cause the velocity to decay exponentially to zero if the E and B fields are removed; hence velocity in Eq. (2.6) and Eq. (2.7) can only be interpreted as the drift velocity.

Where jx is the current density in the x direction and is the electron no. density. Which, from Eq. (2.8), immediately tells us: (2.12) In our models, we do not assume a finite plate but an infinite plane, so charge does not have the opportunity to build up as detailed here and hence so there is no voltage. As a result of this we have to work with the Hall Angle not the Hall Voltage.

2.2

THE HALL EFFECT

The Hall Effect is a phenomenon that occurs in crossed fields. In a finite metal plate, a Hall Voltage is developed in the direction perpendicular to both the E and B field, i.e. in the y direction, defined by Eq. (2.8): (2.8) Here is the Hall Voltage, is the Hall coefficient and is the electrical conductivity of the metal. The origin of this effect is the Lorentz Force, Eq. (2.1), on the electrons in the magnetic field. The Lorentz force deflects the electrons downwards (in the negative y direction), causing a build-

2.3

THE HALL ANGLE

In the presence of this new electric field the drift velocity of the electrons, and hence the electrical current, is no longer parallel to the electric field. The angle between the electric field and the resultant current density is called the Hall Angle, . The Hall Angle is given by Eq. (2.13): ( ) (2.13)

6 5

Justification given in Mathematical Appendix 7.1

Note that in Eq. (2.9) we have included the y component of the Electric field which we have not applied but is a result of the Hall Effect.

If we apply the steady-state condition again we can also show 7 that : ( ) (2.14)

2.4

RELATING THE MODELS

In the Sommerfeld Model we think in terms of the reciprocal space, i.e. wave vector space. It is therefore difficult when making comparisons with the Drude Model since in our Drude Model we do not think in terms reciprocal space but in terms of velocity space. To overcome this we make use of wave-particle duality by constructing localised electron wave packets made up of linear combinations of plane wave solutions. This gives us a way of connecting reciprocal space to the velocity space, Eq. (2.15): ( ) (2.15) Figure 3.1: The mean displacement from the origin as a function of time in the x direction (blue) and y direction (green). The rate of change of these lines gives the drift velocity of the electrons in the x and y directions. scattering time . With our data we determined the relationship between these three variables and the ratio of the drift velocities, and compared these relationships with the relationships expected by theory. With these results we can calculate the Hall Angle using Eq. (2.13) and Eq. (2.14) and compare these two sets of values (and hence how far the steady-state condition holds).
10 8

Where ( ) is the group velocity of the wave packet. From Eq. (2.15) we can conclude that: (2.16) Eq. (2.15) gives us the relation that enables us to compare our models by connecting the velocity space used by our Drude Model and the reciprocal space used in our Sommerfeld Model.

EXPERIMENT

3.2
Our initial aim was to measure and (and thus the Hall Angle using Eq. (2.13)) for varying magnetic field, electric field and scattering time. We would then compare this value to the predicted value (calculated by Eq. (2.14)).

THE SOMMERFELD MODEL

We sought to achieve similar results within the Sommerfeld Model simulation so we could compare and contrast them. There are two points to note here. First in the Sommerfeld Model we have two distinct scattering times allowing for elastic and inelastic scattering. In an elastic scattering event, the energy of the electron is unaltered: i.e. | |is unchanged. In an inelastic scattering event however the electron loses an amount of energy. We use and respectively to refer to these two scattering times. Second we need to use Eq. (2.15) to convert k to v as detailed in Section 2.4.

3.1

THE DRUDE MODEL

Within our Drude Model simulation we initially concentrated our attention on the graphic representation of the individual and average electron position in space as time progresses. From this we plotted the mean x and y positions of the electrons as a function of time as seen in Fig. (3.1). The gradients of these two lines are hence the x and y components respectively of the electron drift velocity. We can see that the lines are both linear and so we can conclude the drift velocity is constant and can calculate the value of both of these velocities under different conditions using Eq. (3.1): (3.1) Similar for . To make these measurements as accurately as possible (and hence our calculated figures) we took our as close 9 to and as close to as possible . We isolated and altered in turn three variables: the magnitude of the magnetic field, the magnitude of electric field and the
7 8

4
4.1

RESULTS
VARYING MAGNETIC FIELD

Our first set of results concern varying magnetic field within the Drude Model while holding electric field and scattering time constant as detailed in footnote 10. For this first data set we present the data in a table see Figure 4.1. In Figure 4.1, we see that our calculations of corresponds well to the predicted value of the ratio (given by equating Eq. (2.13) and Eq. (2.14)) and is, with the exception of , consistently within the margin of error.

Derived in Mathematical Appendix 7.2, see specifically Eq. (7,5) Wave-particle duality is one of the key postulates of quantum mechanics and states that all particles exhibit both wave and particle properties. 9 We run all our simulations for .

10

Throughout our simulations we kept T = 300K and when not altering them kept , and .

B (T) 1 2 4 8 16 32 40 64 0.15 0.3 0.6 1.2 2 5 6 10

11

Predicted eB/m 0.02 0.1 0.3 0.6 1 3 4 5 0.1759 0.3518 0.7035 1.4070 2.811 5.6282 7.0352 11.2563

B 1 2 4 8 16 24 32 20 40 0.121 0.2531 0.50 1.052 2.32 3.82 5.25 2.98 7.29

Error in

13

Predicted eBi/m 0.1766 0.3532 0.7065 1.4130 2.8259 4.2389 5.6518 3.5324 7.0648

Figure 4.1: The effect of varying magnetic field on the calculated ratio in our Drude Model simulation with , and Temperature = 300k. The data from the Drude Model simulation gives us a linear relationship between the magnitude of magnetic field in the z direction and the ratio of the x- and y-components of the drift velocity. This is clearly seen from Figure 4.2. 18

Figure 4.3: The effect of varying magnetic field on the ratio of drift velocity components within the Sommerfeld Model simulation including an estimate of the error of these values. We fixed , , , Fermi energy = 6eV. (i.e. here we consider inelastic scattering only, and assume elastic scattering to be negligible.) 8 ky/kx (dimensionless) 7 6 5 4 3 2 1 0 0 10 20 30 40 50

16 vy/vx (dimensionless) 14 12 10 8 6 4 2 0 0 20 40 Magnetic Field (T) 60 80

Magnetic Field (T)

Figure 4.2: The effect of varying magnetic field on the ratio of drift velocity components within the Drude Model simulation. (Plotted from the data in Figure 4.1) Computing the equivalent within our Sommerfeld Model simulation (data in Figure 4.3) we find a similar linear relationship albeit with a different gradient. See Figure 4.4. We see that, while the graph in Fig. 4.4 is linear (and with much smaller error bars than with the Drude Model simulation, Figure 4.2), the experimental is significantly different to . We have found that in both of our simulations that is linearly increased with strength of magnetic field in the z12 direction . Hence by the relationship given in Eq. (2.13) the Hall Angle starts at 0 for and asymptotically tends to .

Figure 4.4: The effect of varying magnetic field on the ratio of drift velocity components within the Sommerfeld Model simulation. (Plotted from the data in Figure 4.3) Take note that the error bars are very small and to the eye appear as a black line and are only in the y direction thanks to our assumption of total accuracy in the x.

4.2

VARYING SCATTERING TIME

Similar analysis on varying the scattering time leads to analogous results. However this time we have three graphs. Figure 4.5 is within our Drude Model simulation which only deals with inelastic scattering. Figure 4.6 is a result from our Sommerfeld Model simulation comparable with Figure 4.5 in that it is inelastic scattering time we have varied but has the ratio of wave vectors not drift velocities. Figure 4.7 is varying elastic scattering times within the Sommerfeld Model simulation.

13 11

This number is dimensionless. 12 In the Sommerfeld Model we use but the constants linking k and v will cancel and hence these figures can be compared to the values in the Drude Model.

To find the value of our errors we take three values of and . From these we can calculate the errors respectively in our average values of . Then we can calculate a value for and also calculate an error on this. The mathematical treatment is shown in Mathematical Appendix 7.3.

18 16 14 12 10 8 6 4 2 0 0 20 40 60 80 Inelastic Scattering Time, i (ps)

Vy/Vx (dimesnionless)

i (ps) 1 10 20

0.155 1.6 3

0.002 0.8 2

0.1759 1.7588 3.5176

Figure 4.8: Sample of results for the effect of varying inelastic scattering time on the ratio of drift velocity components within the Drude Model simulation. Held constant and Analysing the specific results in Figure 4.5, we again see that Drude Model simulations value for corresponds to the predicted values of (with the exception of , all data points correspond within their margins of error) but for the Sommerfeld Model simulation this is not the case, see Figure 4.9 and Figure 4.10: n e (ps) 1 4 8 0.60 2.52 5.3 0.01 0.09 0.1 0.70645 2.8259 5.6518

Figure 4.5: The effect of varying inelastic scattering time on the ratio of drift velocity components within the Drude Model simulation. Note on x axis picoseconds are used (1 picosecond = seconds). Held constant and

14 12 10 8 6 4 2 0 0 5 10 15 20 Inelastic Scattering Time, i (ps)

ky/kx (dimesnionless

Figure 4.9: Sample of results for the effect of varying elastic scattering time on the ratio of drift velocity components within the Sommerfeld Model simulation. Held constant Fermi Energy and i (ps) 1 4 8 0.003 0.03 0.06

0.501 1.62 3.24

0.7065 2.8260 5.6518

Figure 4.6: The effect of varying inelastic scattering time on the ratio of drift velocity components within the Sommerfeld Model simulation. Held constant Fermi Energy and

Figure 4.10: Sample of results for the effect of varying inelastic scattering time on the ratio of drift velocity components within the Sommerfeld Model simulation. Held constant Fermi Energy and We see that the correspondence between measured and calculated is much closer when elastic scattering time is varied (Figure 4.9) compared to inelastic scattering time (Figure 4.10). However both give results further from predictions than those in the Drude Model simulation, and in both, e and i fail to give linear graphs in the extremes (Figures 4.6 and 4.7).

14 12 10 8 6 4 2 0 0 5 10 15 Elastic Scattering Time, e (ps)

ky/kx (dimesnionless

4.3

VARYING ELECTRIC FIELD

Figure 4.7: The effect of varying elastic scattering time on the ratio of drift velocity components within the Sommerfeld Model simulation. Held constant Fermi Energy and

We sought to find whether varying the strength of the electric field had an effect on the Hall Angle (i.e. on ). We found in our Drude Model simulations that it did not (Figure 4.11). Hence by Eq. (2.13) we conclude the (and so the Hall Angle) is independent of magnitude of applied electric field in the x direction. ( ) 0.9452 0.9245 0.9965 0.9224 0.9350 Figure 4.11: Several measurements of for varying Ex field within the Drude Model simulation. We held and constant.

Above 15 picoseconds the linear relationship within the Sommerfeld Model simulation starts to breaks down. This can be seen clearly in Figure 4.6 and would be seen if more points were plotted in Figure 4.7. We discuss these findings later and we hypothesise these are a result of the notion of Fermi surfaces introduced with the quantum treatment in the Sommerfeld Model.

However, for the Sommerfeld Model simulation, this is not the case, see Figure 4.12: ( 1 4 8 12 16 18 20 22 ) 0.497 0.318 0.238 0.206 0.156 0.198 0.102 0.2 0.005 0.002 0.003 0.01 0.02 0.01 0.01 0.1

scatter if the positions around them are occupied, due to the Pauli Exclusion Principle) there is no straightforward formula for the effective total scattering time . There are two scattering times and any overall must combine the two. 2) Magnetoresistance is a direct consequence of the Hall Effect. The addition of a perpendicular magnetic field causes an additional resistance R to current flow in the conducting plate (Fig. 2.1). We can model this effect by applying an electric field in the y-direction such that vy = 0. Applying these assumptions to the Drude equation, Eq. (2.5), we obtain: (5.1) (5.2)

Figure 4.12: Several measurements of for varying electric field in the x direction within the Sommerfeld Model simulation. We held and Fermi Energy In Figure 4.12, we can see that is definitely not constant for varying electric field in the x direction in the Sommerfeld Model simulation (even factoring in the standard errors). Initially there is a trend with decreasing with increasing electric field but even this breaks down at

However, experiments show that R

B.

5
5.1

DISCUSSION
MINIMISING NOISE

An extension would be to verify this failure. For the Drude Model we could test this using Ey from Eq. (5.2). But this would not work for the Sommerfeld Model because, as said, is not known explicitly. It would be possible to approximate the correct Ey by adjusting Ey until ky is nearly zero, but this is not particularly accurate.

To gain an understanding of the underlying physics and to gain results with any degree of accuracy we first had to minimise noise. To achieve this we reduced the temperature within our simulations to minimise as far as possible the thermal noise. Also we increased our number of electrons within the Drude Model and increased our number density of electrons within the Sommerfeld Model to average out the random noise. It is important to note that noise still exists in our simulations and the errors on our data are partially a result of this. Whereas in our Drude Model simulation we ran all our simulations for 1000 picoseconds the amount of noise in the Sommerfeld Model simulation meant that we had to run our simulations for much longer to garner more data to average. We discounted the first 50 picoseconds of data, since there was too much randomness for it to be meaningful, and waited for the system to settle down to a steady state before collecting our data. The data from them is then averaged to minimise random fluctuations. As we can never eliminate noise (and other errors), if is so small that it comparable to the noise, 1/ can become massively inaccurate. To compensate for this, we ran additional tests for data we believed might be affected (i.e. data giving very low values of or ).
14

CONCLUSION

We have measured the effect on the Hall Angle of changing the magnetic field, electric field and the value of the scattering time. We then compared the value of (using the measured values of and ) to the predicted value (calculated using our input variables). The magnetic field in both the Drude Model simulation and the Sommerfeld Model simulation produced a linear relationship between the results for and the size of the field, as expected. However where the resulting relationship in the Drude Model simulation directly corresponds to Eq. (7.6) (within the margin of error) the result in the Sommerfeld Model simulation did not. This is due to there being two different scattering times in the Sommerfeld Model with no clear equation linking and to the used in Eq. (7.6). When varying the electric field we expected the value of to remain constant and in the Drude Model simulation this was the case. For the Sommerfeld Model simulation this did not happen and we could not reach a conclusion as to why this was the case. We predicted that the relationship between scattering time and the value for would be linear due to Eq. (7.6). As expected, the results in the Drude Model simulation confirmed this. As the Sommerfeld Model uses both elastic and inelastic scattering times we considered the effects of both. Both produce linear relationships for low values of , but when becomes large they both depart from linearity. One possible explanation of this is that as inelastic scattering time is increased, by definition, there is a greater length of time between each interaction and hence each electron has longer for its momentum and kinetic energy to build. As a result, the energy

5.2

FURTHER RESEACH

If we wanted to extend our research we could: 1) attempt to find a more accurate formula for the effective scattering time for the Sommerfeld Model and/or 2) look into failure of the two models to satisfy the existence of magnetoresistance. 1) Because of the complexities of the scattering within the Sommerfeld Model (electrons are not always able to

14

Note that in the Drude Model simulation we took measurements using position space as opposed to velocity space since this had less noise.

of the system is increased and more electrons are in higher energy states and the electron density in reciprocal space is lowered. This means there are more spaces for the electrons to scatter into on each interaction so the probability of scattering is increased and thus we lose linearity.

7.3

ERROR CALCULATION
is in fact the average of three

The value we take for measurements, i.e.

(7.8)

7
7.1

MATHEMATICAL APPENDIX
Error on

is

given by: (
) ( ) ( )

JUSTIFICATION OF THE DRUDE FORMULA

The overall force acting on an electron is the sum of the electromagnetic and scattering forces:
( )

(7.9)

(7.1)

The error on is analogous. Combining these errors to compute an error for the ratio gives: (

Fs is the average of the effect of scattering. Given an electron, it will scatter, on average, once every seconds, so After scattering, the electron will have a random speed (determined by the relevant distribution) but also a randomly oriented direction. Because of this the final velocity will be 0 on average. Hence (7.2) Where is the initial velocity. Thus: (7.3)

(7.10)

This is the calculation we have used to compute our error bars throughout this report.

REFERENCES
[1] Ashcroft NW, Mermin ND, Solid State Physics, Brooks/Cole, USA (1976), Chapters 1-3 Hook JR, Hall HE, Solid State Physics, John Wiley and Sons, UK (1974), Chapter 3 Greig D, Electrons in Metals and Semiconductors, McGraw-Hill, UK (1964), Chapters 1,2,4,8 Chambers RG, Electrons in Metals and Semiconductors, Chapman and Hall, UK (1990), Chapters 1, 2, 11 Silsbee RH, Drger J, Simulations for Solid State Physics, Cambridge University Press, UK (1997), Chapters 6, 7

[2]

7.2

EQUATING THE HALL ANGLES

[3]

We start with Eq. (2.1): [4] ( ) ( ) (( ) ( ) ( )) [5] ( ) ( ) (( ) ( )) (7.4)

If we assume the steady state condition, as stated in Eq. (7.5): ( Then Eq. (7.4) becomes: ( ( ) (7.6) Thus we obtain the hall angle: ( ) As required. ( ) (7.7) ) ) (7.5)