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M.C. Chang
Energy bands
(<<) Nearly-free electron limit
Bragg reflection and energy gap
Bloch theorem
The central equation
Empty-lattice approximation
c
= cce
h a2 cos(x / a),
h = i a2 sin(x / a).
+ = c eix / a + e ix / a =
Density distribution
ix / a
e ix / a
z
a
h
h
2e
= U dx cos(2x / a ) sin 2 x / a cos2 x / a = eU
a 0
Energy dispersion
Let b0, but keeps bV0 a constant (called a Dirac comb), then
Calculated
electron energy
dispersion
Energy bands
(Kittel, p.170)
(x+a)=C(x)
Consider periodic BC,
(x+Na)=(x)=CN(x)
C=exp(i2s/N), s=0,1,2 N-1
Write (x) as uk(x) exp(i2sx/Na)
then uk(x) = uk(x+a)
= 1, i = 1,2,3
r r
N i k ai = 2mi , mi Z , i = 1,2,3
r m1 r m2 r m3 r
b1 +
b2 +
b3
k=
N1
N2
N3
i
= b1 (b2 b3 )
N1 N 2 N 3
N
F
GH
I
JK
1 ( 2 )
V
r r r
, a1 (a2 a3 ) = v =
N v
N
(2 ) 3
, as in the free - electron case.
=
V
r r r
b1 (b2 b3 )
r
=N
3
k
insulator
conductor
For example, all alkali metals are conductors, while alkali earth
elements can be conductor/insulator. (Boron?)
U ( x ) = U G eiGx
G=2pn/a
(U0=0)
G >0
( x ) = C (k )eikx
k=2pn/L
p2
U
(
x
)
+
( x) = ( x)
2
m
h2 k 2
( k ) C (k ) + U GC (k G ) = 0, k
2m
G
-g
(g=2p/a)
e
exp[i(k+g)x] exp[ikx]
exp[i(k-g)x]
F
GG
GG
GG
H
( k = h 2 k 2 / 2m)
kg
0
0
0
0
U
0
k+g
U
k 2 g
I F C ( k 2 g )I
JJ G C(k g) J cutoff for
0
GJ G C(k ) JJ = 0 kg/2!
0
JJ G C(k + g) J
U
G
J
J
K H C ( k + 2 g )K
0
k +2 g
check
r
r
n ,kr +Gr (r ) = n ,kr (r );
r r
r
r
r
ik R
n ,kr (r + R) = e n ,kr (r )
FG
H
kg
Energy eigenvalues
~
define k = k g / 2
then
IJ FG C(k g)IJ = 0
K H C( k ) K
U
k
(k ) =
FG
H
1
1
k g + k
2
2
~
2 g / 2
h2 k 2
~
(k ) = g /2 U +
1
2m
U
IJ
K
kg
i + b2U g
2
k ( x ) = C ( k g ) ei ( k g ) x + C ( k )eikx
Kittel, p.225
Sometimes it is convenient to
extend the domain of k with the
following requirement
nkr + Gr = nkr ,
r
r
n ,kr + Gr (r ) = n ,kr (r ).
Laue condition
r
G
$
k G =
2
G/2
Kittel, p.227
2p/a
2p/a
Folding in 3-dim
Covalent solid,
Alkali metal,
d-electrons in
transition metals
noble metal