Formula page

1.

LATTICES

Reciprocal lattice G is defined by eiGR = 1 with R the lattice vector.

Pd
ai is the primitive direct lattice vector R = i ai ni , d is the dimension, ni Z.
bi is the primitive reciprocal lattice vector ai bj = 2ij , or
b1 = 2

a2 a3
a1 (a2 a3 )

b2 = 2

a3 a1
a1 (a2 a3 )

b3 = 2

a1 a2
a1 (a2 a3 )

The primitive cell volume V = |a1 (a2 a3 )|.

Three dimensional Bravais Lattices:

2.

DIFFRACTION

Bragg condition |G| = 2 |k| sin /2, with k = 2

the incident wave and the wavelength.
P
iGdi
The structure factor SG =
, with di the basis vectors, fi (G) the atomic form factor
i fi e
R
2
1
iGr
fi (G) = e r i (r)e
. The intensity is I |SG | .

2
3.

COHESIVE ENERGY

Lennard Jones potential


 12
 6 
u = 2 A12
+ A6
r
r
X 1
An =
n
|R|
R6=0

Coulomb energy u = ed , =

(1)j
j |rj /d| .

4.

PHONONS

The Harmonic energy with potential (r)

U Harmonic =

1 X
2

[u (R1 ) u (R2 )]

R1 ,R2 ,=x,y,z

2 (r)
[u (R1 ) u (R2 )]
r r

The equations of motions are mu(R)

= u(R)
, with periodic boundary conditions we seek solution of the form
ikRit
u=e
,  the polarization vector.

In k space the dynamical matrix D(k)u

= M 2 u. For oscillation in d dimensions of p atoms in a unit cell, there are
d acoustic branches and (p 1)d optical branches.
The specific heat
Z
dk
X
~s (k)
cV =
T s F BZ (2)3 e~s (k) 1
Specific heat in low temperature, cV =
Lattice energy is U =

2 2 kB
5

kB T 3
,
~c

with 1/c3 the angular average of the velocity speed 1/c3s (k).

g()f ()~, with the density of states g() =

d3 k
(2)3

= g()d.

In an alternative form
g() =

XZ
s

X
d2 k
( k ) =
3
(2)
s

d2 k (k k())
(2)3 |s (k)|

where the integral is over the FBZ.

Debye model replaces all branches with the acoustic branches, each branch has linear dispersion, = ck, in addition
the integral over FBZ is replaced by an integral over a sphere (circle in two dimensions) of radius kD . Debye
temperature is D = ~D /kB = ~ckD /kB .
Einstein model replaces the frequency of each optical branch by E , a constant in k.

3
5.

ELECTRONS

The Drude conductivity is = ne2 /m, with n the number of electron per unit volume, and the mean free time.
The equation of motion for the momentum in Drude theory is

 p
dp
p
= e E +
H
dt
mc

2
The cyclotron frequency is c = eH
mc , the plasma frequency is p =
conductivity tensor is defined by j = E.

4ne2
m

the current density is j =

ne
m p,

and the

The occupation functions are

f () =

1
e~ +1

Fermi-Dirac

Bose-Einstein

e~ 1

Fermi surface (k) = F . Sommerfeld expansions are

Z

H(x)dx +

H(x)f (x)dx =

2
7 4
(kB T )2 H 0 () +
(kB T )4 H 000 () + . . .
6
360

g (F )
(kB T )2
6 g(F )
2
g(F )(kB T )2
u = u0 +
6

= F

The specific heat of electron gas in low temperature is cv =

g() = n()
 .

u
T

2 2
3 kB T g(F ),

where the density of states is

Bloch theorem (r + R) = eikR (r), electron velocity in energy En (k): vn (k) = ~1 k En (k).
Effective mass tensor
1 2 (k)
1
=
mi,j
~2 ki kj

i, j = x, y, z

dk
Therefore, m dv
dt = ~ dt

Electron k in a periodic potential

0kG ckG +

UG0 G ckG0 = kG ckG

G0

where UG =

1
vp.u.c

R
p.u.c

U (r)eiGr dr are the Fourier components of the potential, p.u.c = primitive unit cell. the

ckG are the Fourier components of the wave function and 0kG =
For a weak potential, near a couple of degenerate states
1
 = (0k + 0kG )
2



0k 0kG
2

+ |Uk |

1/2

~
2m (k

G)2 is the free electron energy.

4
Far from degenerate states
2

k = 0k +

X
G

|UG |
0k 0kG

Tight Binding model

(k) = Es

(R) cos kR

where Es is the energy of atomic s-level, and

Z

drU (r) |(r)|

Z
(R) = dr (r)U (r)(r R)

6.

CONSTANTS, INTEGRALS, MISC

Constants:
1.054 1034 [J s]
1.38 1023 [J/K]
6.022 1023 [1/mole]
9.11 1031 [kg]
1.6 1019 [C]

=
=
=
=
=

~
kB
NA
me
e
Integrals:

Z
0

Z
Z

0
A

lim

A0

Z
0

Z
Z

0
A

lim

A0

x4 e x
4 2
dx =
2
1)
15

(ex

x4 e x
dx 0.32
(ex 1)2
x4 e x
A3
dx
=
(ex 1)2
3
x3 e x
dx = 6(3) 7.2
(ex 1)2
x4 e x
7 4
dx
=
(ex + 1)2
30
x4 e x
dx 0.042
+ 1)2

(ex

x4 e x
A5
dx
=
(ex + 1)2
20

Ellipse equation and its area:

 x 2
a

 y 2
b

=1 ,

A = ab