Feb 21,2023- A Quick Review

of the Last Lectures

Cüneyt Şahin | Spring 2023

Discover the world at Leiden University 1

 perfluous and not needed.) A cell will fill all space by the repetiti
lattice point is
a''' 4
Lattice and Basis = Crystal
2 T
rj " xja1 # yja2 # zja3 . (2)
le crystal translation operations. A primitive cell is a minimum-vo
We may arrange the origin, which we have called the associated lattice point,
a'''
1

Crystal : core of the atomic properties of materials, a periodically repeating structure (a)

here are many ways of choosing the primitive axes and primitive
so that 0 ! xj, yj, zj ! 1.

ven lattice. The number of atoms in a primitive cell or primiti

a3 a
ways the same for a given crystal structure.
a'2 2
a2 1 2 3
a''2

a1 a'1 a1a''

There is always one lattice point per primitive cell. If the primiti
1
a'''
2 4
T

a'''

rallelepiped with lattice points at each of the eight corners, e

1
(a)

(b) (c)

int is lattice:
shared among
spans the whole spaceeight cells,
primitive lattice vectors: you can create all
so that athe
crystaltotal number
is made by adding a basisof lattic
Figure 3a Lattice points of a space lattice in two dimensions. All pairs of vectors a1, a2 are trans-
to every
lation vectors of the lattice. But a1$$$, a2$$$ are not primitive translation vectors because we cannot
lattice point—of course the lattice points
a3 a
1 form the lattice translation T from integral combinations of a1$$$ and a2$$$. The other pairs shown
e cell the
is lattice
one:points8" 8 ! 1. The volume of a parallelepiped with axes a
2
with these vectors are just mathematical constructions.
of a1 and a2 may be taken as the primitive translation vectors of the lattice. The parallelograms 1,
a1
2, 3 are equal in area and any of them could be taken as the primitive cell. The parallelogram 4 has
twice the area of a primitive cell.

Figure 3b Primitive cell of a space lattice in three dimensions.

(b) Volume:
Figure 3c Vc ! !a1 ! a2 " a3 ! ,
(c)
Suppose these points are identical atoms: Sketch in on the figure a set of lattice points,
Figure 3a Lattice points of a space lattice in two dimensions. All pairs of vectors a1, a2 are trans-
a choice of primitive axes, a primitive cell, and the basis of atoms associated with a lattice point.
lation vectors of the lattice. But a $$$, a $$$ are not primitive translation vectors because we cannot
1 2
form the lattice translation T from integral combinations of a1$$$ and a2$$$. The other pairs shown
of a1 and a2 may be taken as the primitive translation vectors of the lattice. The parallelograms 1,

elementary vector analysis. The basis

MSNtwice
501 the-area
Atomic Materialsassociated with a primitive ce
2, 3 are equal in area and any of them could be taken as the primitive cell. The parallelogram 4 has
Structure,
of a primitive cell. 2
Mechanical and Thermal Properties of
 Choice of the Primitive Cell: Wigner-Seitz Method
Suppose that we have a lattice and looking for a primitive cell:

A primitive cell may be chosen following this procedure:

(1) draw lines to connect a given lattice point to all nearby

lattice points;
(2)at the midpoint and normal to these lines, draw new lines
or planes. The smallest volume enclosed in this way is the
Wigner-Seitz primitive cell. All space may be filled by
these cells.

e axes a1, a2, a3 is called a primitive

ell
MSNor501unit cell.
- Atomic (The
Structure, adjective
Mechanical unit
and Thermal is of Materials
Properties 3
 oblique lattice and the four special lattices shown in Fig. 7. Bravais lattice is
Lattices in 2D
the common phrase for a distinct lattice type; we say that there are five Bravais
lattices in two dimensions.
Bravais Lattice = lattice
a2 a2

" a1 "
a1

(a) Square lattice (b) Hexagonal lattice

a1 = a2; " = 90° a1 = a2; " = 120°

a1 a1 a1

a2 " "
a2
a2

(c) Rectangular lattice (d) Centered rectangular lattice;

a1 ≠ a2; " = 90° axes are shown for both the
primitive cell and for the
rectangular unit cell, for
which a1 ≠ a2; " = 90°.

Figure 7 Four special lattices in two dimensions.

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 4
 Lattices in 3D
42 3 Crystals
Table 3.2. Conditions for lengths and angles for the 7 crystal classes. Note that
only the positive conditions are listed. The rhombohedral system is a special case
of the trigonal class. Conditions for the trigonal and hexagonal classes are the
same, however, trigonal symmetry includes a single C3 or S6 axis, while hexagonal
symmetry includes a single C6 or S65 axis
bcc

System # lattice conditions for the

symbol usual unit cell

tetragonal
triclinic 1 none
monoclinic 2 s, c α = γ = 90◦ or α = β = 90◦
orthorhombic 4 s, c, bc, fc α = β = γ = 90◦
tetragonal 2 s, bc a = b , α = β = γ = 90◦
orthorhombic
cubic 3 s, bc, fc a = b = c , α = β = γ = 90◦
trigonal 1 a = b , α = β = 90◦ , γ = 120◦
(rhombohedral) 1 a=b=c,α=β=γ
hexagonal 1 a = b , α = β = 90◦ , γ = 120◦
monoclinic triclinic

rhombohedral hexagonal

Fig. 3.9. The 14 three-dimensional Bravais lattices: cubic (sc: simpl

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materialsbcc: body-centered cubic, fcc: face-centered cubic), tetragonal (simple 5an
 4/m 6 C4h E 2C4 C2 i 2S4 σh
tetragonal 4mm 10 C4v E 2C4 C2 2σv! 2σd
Group Theory and 32 Point Groups3.3 Lattice 39
4̄2m
422
12
12
D2d
D4
E
E
C2 C2! C2!! 2σd 2S4
2C4 C2 2C2! 2C2!!
Table 3.1. The 32 point groups. Nsg denotes the number of space groups
4/mmm 20 D4h E 2C4 C2 2C2! 2C2!! i 2S4 σh 2σv! 2σh
Class 3 C3 4 E 2C3
System Inter- Schön- Nsg Symmetry elements 3̄ S6 2 E 2C3 i 2S6
national fließ trigonal
3m C3v 7 E 2C3 3σv
(rhombohedral)
1 C1 1 E 32 D3 6 E 2C3 3C2
triclinic 3̄m D3d 6 E 2C3 3C2 i 2S6 3σd
1̄ Ci 1 Ei
m Cs 3 E σh 6̄ C3h E 2C3 σh 2S3
6
monoclinic 2 C2 4 E C2 6 C6 E 2C6 2C3 C2
1
2/m C2h 6 E C2 i σh 6/m C6h E 2C6 2C3 C2 i 2S3 2S6 σh
2
6̄m2 D3h E 2C3 3C2 σh 2S3 3σv
2mm C2v 9 E C2 σv! σv!! hexagonal 6
6mm C6v E 2C6 2C3 C2 3σv 3σd
orthorhombic 222 D2 22 E C2 C2! C2!! 4
622 D6 E 2C6 2C3 C2 3C2! 3C2!!
mmm D2h 28 E C2 C2! C2!! i σh σv! σv!! 4
6/mmm D6h E 2C6 2C3 C2 3C2! 3C2!! i 2S3
4 6 C4 E 2C4 C2 4
2S6 σh 3σd 3σv
4̄ 2 S4 E 2S4 C2
4/m 6 C4h E 2C4 C2 i 2S4 σh 23 T 5 E 4C3 4C32 3C2
tetragonal 4mm 10 C4v E 2C4 C2 2σv! 2σd m3 Th 7 E 4C3 4C32 3C2 i 8S6 3σh
4̄2m 12 D2d E C2 C2! C2!! 2σd 2S4 cubic 4̄3m Td 8 E 8C3 3C2 6σd 6S4
422 12 D4 E 2C4 C2 2C2! 2C2!! 432 O 6 E 8C3 3C2 6C2! 6C4
4/mmm 20 D4h E 2C4 C2 2C2! 2C2!! i 2S4 σh 2σv! 2σh m3m Oh 10 E 8C3 3C2 6C2 6C4 i 8S6 3σh 6σd 6S4
3 C3 4 E 2C3
3̄ S6 2 E 2C3 i 2S6 Important for surface symmetries, there are 10 two-dimensional point groups.
E:
trigonal
identity
(rhombohedral)
3m C3v 7 E 2C3 3σv Example: NH3 E exists for all
C: rotation
32
3̄m
D3
D3d
6
6
E
E
2C3
2C3
3C2
3C2 i 2S6 3σd
Ammonia
3.3.3 Space Group
σ: mirror6̄ reflection C3 + another C3
C3h E 2C3 σh 2S3
S: improper
6 rotation
C6 Cxσ
6
E 2C6 2C3 C2 The space group is formed by the combination of the elements of the point
i: inversion
6/m C6h
1
2
E 2C6 2C3 C2 i 2S3 2S6 σh 3 different
group with translations. The combination of a translation along amirror
rotational
6̄m2 D E 2C 3C σ 2S 3σ
hexagonal
6mm
3h
C6v
6 3 2 h 3
E 2C6 2C3 C2 3σv 3σd
v
axis with a rotation around this axis creates a screw axis nm . In Fig. 3.7a,
622 D6
4
E 2C6 2C3 C2 3C2! 3C2!! a so-called 41 screw axis is shown. The first index n indicates the rotation
MSN 501 - Atomic Structure,
6/mmm D6h Mechanical
4 and Thermal
! !! Properties of Materials
E 2C6 2C3 C2 3C2 3C2 i 2S3 6
angle, i.e. 2π/n, the second index indicates the translation, i.e. cm/n, c being
4
 Examples:
48 Diamond and Zinc Blende Structure
3 Crystals

FCC

ZnS

GaAs
Si
Ge Carbon
III-V Compounds
all group IV

(a) (b)

Point3.16.
Fig. group: OhDiamond structure and (b) zincblende
(a) Pointstructure
group: T(red
d spheres:
(subgroup)
A atoms, green spheres: B atoms). The tetragonal bonds are indicated
Basis: 2 carbon atoms Basis: 2 separate atoms
inversion center no inversion center
3.4.2 CsCl Structure
C1 at (0,0,0)
C2 atCsCl
The (1/4,structure
1/4, 1/4)a
(space group 221, Pm3̄m) (Fig. 3.15b) consists of a simple
cubic lattice. Similar as for the rocksalt structure, the base consists of different
atoms
MSN 501 - Atomic Structure, at (0,0,0)and
Mechanical andThermal
(1/2,1/2,1/2)a.
Properties Typical crystals with CsCl-structure are
of Materials 7
 3, and thus the indices of the plane
are (233).
Miller Indices for Planes 3

(1) Find the intercepts on the axes in

terms of the lattice constants a1,
a2, a3. The axes may be those of
a primitive or nonprimitive cell.

(2) Take the reciprocals of these

numbers and then reduce to (100) (110) (111)
three integers having the same
ratio, usually the smallest three
integers. The result, enclosed in
parentheses (hkl), is called the
index of the plane.

(200) (100)
Figure 14 Indices of important planes in a cubic crystal. The plane (200) is parallel to (100) and
to (100).
MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 8
 12
Miller Indices for Planes
2

(1) Find the intercepts on the axes in

terms of the lattice constants a1,
a2, a3. The axes may be those of
a primitive or nonprimitive cell. 1

(2) Take the reciprocals of these a3

numbers Figure
and then 13 reduce
This plane
to intercepts
the a1, having
a2, a3 axes at 3a1, 2a2, 2a3. a1 a2
three integers the same
The reciprocals
ratio, usually the smallest of three
these numbers 1
integers.are
1 1 1
3 , 2result,
The , 2 . Theenclosed
smallest inthree inte- 1
2
gers having
parentheses (hkl), is thecalled
sametheratio are 2, 3, 2
index of3,the
andplane.
thus the indices of the plane
are (233). 3
1. intercepts at 3a1 ,2a2, and 2a3 = (1/3, 1/2, 1/2)
2. smallest 3 integers with the same ratio

(233) plane

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 9

 each change of sign the type changes from A to B and vice versa, e.g. (111)A,
(11̄ 1)B and (1̄ 1̄ 1̄)B. Hexagonal Lattice
Definitions of a, r, m, and c planes

(a) (b)

Fig. 3.31. (a) Miller indices for the wurtzite (or hcp) structure. (b) Orientation
of the a-, r-, m-, and c-plane in the wurtzite structure

MSN 501 - Atomic Structure, Mechanical and Thermal Properties of Materials 10