VASP WORKSHOP AT NCHC

March 19 – 20 2005

Lecture Notes

DAY 1
Band Structure Theory

Lecturer : T. C. Leung
Department of Physics
National Chung Cheng University
 Outline

Crystal Structure
Band Theory
Density Functional Theory
Local Density Functional Approximation
Band Structure and Density of States

T. C. Leung, National Chung Cheng University

 P.1
Chapter 1 Crystal Structure

An ideal crystal is
constructed by the infinite
repetition of identical
structure units in space.

Bravais Lattice : specifies the periodic array in which the repeated units of
the crystal are arranged. The unit themselves may be single atoms, groups
of atoms, molecules, and ions.
 P.2
Crystal structure = lattice + basis

A Bravais lattice consists of all points with position vectors R of the form
v v v v
R = n1a1 + n2 a2 + n3a3
v v v
a1 , a2 , a3 : primitive vectors
A basis of atoms is attached to every lattice point, with every basis identical
in composition, arrangement, and orientation. The position of the center of
an atom i of the basis relative to the associated lattice point is
r v v v
τ i = x1a1 + x2 a2 + x3 a3 where 0 ≤ x1 , x2 , x3 ≤ 1
 P.3
Example of Bravais lattice
1. Simple cubic lattice
v
a1 = aiˆ
v
a2 = ajˆ
v
a = akˆ
3

2. Body center cubic lattice

v a v v v
(
a1 = −i + j + k
2
)
v a v v v
(
a2 = i − j + k
2
)
v a v v v
(
a3 = i + j − k
2
)
 P.4
3. Face centered cubic lattice (fcc)
v a v v
a1 =
2
(
j +k )
v a v v
(
a2 = i + k
2
)
v a v v
a3 = ( i + j )
2
4. Hexagonal lattice
v ⎛1r 3 v⎞
a1 = a ⎜⎜ i + j ⎟⎟
⎝2 2 ⎠
v ⎛1r 3 v⎞
a2 = a ⎜⎜ i − j ⎟⎟
⎝2 2 ⎠
v v
a3 = ck
 P.5
Primitive cell

Wigner-Seitz primitive cell

Drawing lines connecting the point
to all others in the lattice, bisecting
each line with a plane, and taking
the smallest polyhedron containing
the point bounded by these planes
 P.6
Example of Wigner-Seitz primitive cell

bcc

Wigner-Seitz primitive cell of bcc lattice

fcc

Wigner-Seitz primitive cell of fcc lattice

P.7
 P.8
Some examples of crystal structures and lattices with basis

1. Diamond structure
fcc lattice
v Diamond,Si,Ge
τ1 = 0
v 1 v v v
τ 2 = (i + j + k )
4

2. Zincblende structure
fcc lattice
v
τ1 = 0 ZnS, GaAs
SiC, ZnS
v 1 v v v
τ 2 = (i + j + k )
4
 P.9
3. Sodium chloride structure
fcc lattice
v
τ1 = 0
v av
τ2 = i
2
NaCl, LiH, MnO, KCl, KBr

4. Cesium chloride structure

sc lattice
v
τ1 = 0
v a v v v
τ 2 = (i + j + k )
2 CsCl, AgMg, AlNi, CuPd
 P.10
5. Hexagonal closed-packed structure (hcp)
hex lattice
v
τ1 = 0 c ≅ 1.633a
v 2v 1v 1v
τ 2 = a1 + a2 + a3
3 3 2

hcp: ABABABAB……
fcc: ABCABCABC….
fcc along (111) direction
 P.11
Reciprocal lattice

v v v v v v v v
R = n1a1 + n2 a2 + n3 a3 G = hb1 + kb2 + lb3
v v v v v v
a1 , a2 , a3 : primitive vectors b1 , b2 , b3 : reciprocal lattice vectors

v v
ai ⋅ b j = 2πδ ij

v v v v v The set of all wave vector G that

iG ⋅( r + R ) iG ⋅r
e =e yield plane waves with the
v v
Q G ⋅ R = 2π (n1h + n2 k + n3l ) periodicity of a given Bravais lattice
is known as its reciprocal lattice.

The reciprocal lattice vectors is given by:

v v v v v v
v a2 × a3 v a3 × a1 v a1 × a2
b1 = 2π v v v ; b2 = 2π v v v ; b3 = 2π v v v
a1 ⋅ ( a2 × a3 ) a1 ⋅ ( a2 × a3 ) a1 ⋅ ( a2 × a3 )

First Brillouin zone (1BZ) : the Wigner-Seitz primitive cell of the reciprocal lattice
 P.12
Some examples of reciprocal lattice and First Brillouin zone
1. Simple cubic lattice (sc)
v 2π
v b1 = iˆ
a1 = aiˆ a
v v 2π
a2 = ajˆ b2 = ˆj
a
v
a = akˆ
3
v 2π
b3 = kˆ
a
2π
The reciprocal lattice of a sc lattice is a sc lattice of side
a
2. Body center cubic lattice (bcc)
v a v v v v 4π 1 v v
2
(
a1 = −i + j + k ) b1 =
a 2
( j +k )
v a v v v v 4π 1 v v
(
a2 = i − j + k
2
) b2 =
a 2
( i +k )
v a v v v v 4π 1 v v 1 BZ of a bcc lattice
(
a3 = i + j − k ) b3 =
a 2
( i + j)
2
4π
The reciprocal lattice of a bcc lattice is a fcc lattice of side
a
 P.13
3. Face centered cubic lattice (fcc)
v a v v v 4π v v v
a1 =
2
(
j +k ) b1 =
a
( −i + j + k )
v a v v v 4π v v v
(
a2 = i + k ) b2 =
a
( i − j +k )
2
v 4π v v v
v a v v
a3 = ( i + j ) b3 =
a
( i + j −k ) 1 BZ of a bcc lattice
2
4π
The reciprocal lattice of a fcc lattice is a bcc lattice of side
a
4. Hexagonal lattice (hex)
v ⎛1r 3 v⎞
a1 = a ⎜⎜ i + j ⎟⎟
⎝2 2 ⎠
v v v
Homework: b1 , b2 , b3 = ?
v ⎛1r 3 v⎞
a2 = a ⎜⎜ i − j ⎟⎟
⎝2 2 ⎠
v v
a3 = ck