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Each Atomic Orbital Leads To A Band of Allowed States in The Solid

Each atomic orbital forms a band of allowed energy states in solids. There can be gaps between bands with no allowed states. The Bloch theorem states that Bloch wavefunctions are periodic throughout the crystal. This means that while there appear to be an infinite number of k-states for each energy level, the k-states are all equivalent. Only k-states within the first Brillouin zone are independent, with k-states outside relating to those within by a reciprocal lattice vector.

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Rahul Kumar
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200 views7 pages

Each Atomic Orbital Leads To A Band of Allowed States in The Solid

Each atomic orbital forms a band of allowed energy states in solids. There can be gaps between bands with no allowed states. The Bloch theorem states that Bloch wavefunctions are periodic throughout the crystal. This means that while there appear to be an infinite number of k-states for each energy level, the k-states are all equivalent. Only k-states within the first Brillouin zone are independent, with k-states outside relating to those within by a reciprocal lattice vector.

Uploaded by

Rahul Kumar
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Each atomic orbital leads to a

band of allowed states in the solid

Band of allowed states

Gap: no allowed states

Band of allowed states

Gap: no allowed states


Band of allowed states
Independent Bloch states F1
0

Solution of the tight binding model -2


α= 10
is periodic in k. Apparently have -4 γ=1
an infinite number of k-states
k states for -6
E(k)
each allowed energy state. -8

-10
In fact the different k-states
k states all
-12
equivalent. -14

-16

Bloch states ψ (r + R ) ≡ eik.R


kR
ψ (r ) -18
-4 -2 −π/a 0 π/a 2 4

Let k = ḱ′ + G where k′ is in the first Brillouin zone k [111] direction

and
d G is
i a reciprocal
i l lattice
l i vector.
ψ(r + R ) ≡ eik′.R eiG.R ψ(r )
But G.R = 2πn, n-integer. Definition of the reciprocal lattice. So
eiG.R = 1 and ψ(r + R ) ≡ eik′.R ψ(r ) e ik.R ≡ e ik ′.R
k′ is exactly equivalent to k.
k
The only independent values of k are those in the first Brillouin zone.
Reduced Brillouin zone scheme
The only
y independent
p values of k are those in the first Brillouin zone.

Discard for
|k| > π/a

Results of tight binding calculation

2π/a
-2π/a Displace into
1st B.
B ZZ.

Results of nearly free electron calculation Reduced Brillouin zone scheme


Extended, reduced and periodic
B ill i zone schemes
Brillouin h

P i di Zone
Periodic Z Reduced
R d d Zone
Z Extended
E d d Zone
Z
All allowed states correspond to k-vectors in the first Brillouin Zone.
Can draw E(k) in 3 different ways
The number of states in a band
Independent k-states in the first Brillouin zone, i.e. ⏐kx⏐ < π/a etc.
2πn x
Finite crystal: only discrete k states allowed
k-states kx = ± , n x = 0,1,2,.... etc.
L
Monatomic simple cubic crystal, lattice constant a, and volume V.

One allowed k state per volume (2π)3/V in k-space.

Volume of first BZ is (2π/a)3

Total number of allowed k-states in a band is therefore


⎛ 2π ⎞
3
(2π) = V =N
⎜ ⎟
⎝ a ⎠
3
V a

Precisely N allowed k-states i.e. 2N electron states (Pauli) per band

This result is true for any lattice:


each primitive unit cell contributes exactly one k-state to each band.
Metals and insulators
In full band containing 2N electrons all states within the first B. Z. are
occupied. The sum of all the k-vectors in the band = 0.

A partially filled band can carry current, a filled band cannot

Insulators have an even integer number E


of electrons per primitive unit cell.

With an even number of electrons per


unit cell can still have metallic behaviour
due to ban overlap.
EF
Overlap in energy need not occur
in the same k direction

0 π k
a
Metal
M t l due
d tot
overlapping bands
E E

EF

0 π k 0 π k
a a
0 π k
a

Empty Band
Partially
Energy Gap Filled Band Part Filled Band
EF
Full Band
Part Filled Band
Energy Gap

Full Band

INSULATOR METAL METAL


or SEMICONDUCTOR or SEMI-METAL

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