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Metallic Bonds
Metallic bonding is the electromagnetic interaction between delocalized
electrons, called conduction electrons and gathered in an "electron sea",
and the metallic nuclei within metals. Metallic bonding accounts for many
physical properties of metals, such as strength, malleability, thermal and
electrical conductivity, opacity, and luster.
V(r) = C
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= 2n2/(2m)(/L)2
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kz
(r) = Aeikr
The wavefunction must be periodic with period L,
meaning that
(x,y,z) = (x+L,y,z) = (x,y+L,z) = (x,y,z+L).
kx = 2n/L, n = 0, 1, 2; same for ky and kz.
k
ky
kx
Fermi sphere is defined by
F
F
Density of states
kF = (32N/V)1/3
F
F
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(32N/V)2/3
~kT
N = D(E) dE
0
1
n(E)
e(E-EF)/kT + 1
TF = EF/k
V(r+a) = V(r) ~ 0
The Bragg reflection condition in 1D:
(k + G)2 = k2
k = G/2 = n/a
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Bloch functions
A Bloch wave or Bloch state, named after Felix Bloch, is the
wavefunction of a particle (usually, an electron) placed in a periodic
potential. It consists of the product of a plane wave envelope function
and a periodic function (periodic Bloch function)
same periodicity as the potential:
unk(r+T) = unk(r)
The corresponding energy eigenvalue is
n(k)= n(k + G).
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Brillouin zone
The first Brillouin zone is a uniquely defined primitive cell in reciprocal space.
square lattice
hexagonal lattice
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U
W
At k = /a
*--
U(x) = 2Ucos(2x/a)
Eg =
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n(k)= n(k + G)
n(k)= n(k + G)
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Kronig-Penney model
i)
ii)
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If we approximate:
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Energy
AO
MO
Na
Na2
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Eg
Eg = 0
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Eg > 3 eV
Eg < 3 eV
Examples
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Example - Silicon
Band Structure
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