CRYSTAL PHYSICS

T.Y.BSc
SOLID STATE PHYSICS
UNIT 1
Matter what is available in nature can be classified into three STATES
• GASEEOUS
• LIQUID
• SOLID
 SOLID
1. CRYSTALLINE SOLID - Solid in which atoms are arranged in regular
manner with perfect periodicity over a long range order, are called
crystalline solid.
2. AMORPHOUS SOLID - Atoms arranged in irregular manner, called non-
crystalline or amorphous solid.
 Crystal structure
Crystal structure can be obtained by attaching atoms, groups of
atoms or molecules which are called basis to the lattice sides of
the lattice point.
Crystal Structure = Crystal Lattice +
Basis
 Crystal structure
• Lattice :- The regular arrangement of points Instead of atoms is called lattice. It is an
imaginary concept. It is an infinite periodic array of points in a space. The arrangement of
points defines the lattice symmetry, A lattice may be one, two or three dimensional, eg. Egg
box.
• Basis:- A group of one or more atoms, located in a particular way with respect to each other
and associated with each point, is known as the Basis. A group of atoms or molecule attached
to each Lattice point which are identical in composition And orientation is called basis eg:
Eggs.
• so we obtain a crystal structure by adding the lattice and basis. we can say that, When an atom
or identical group of atoms is attached to every lattice point, we obtain a crystal structure.
• Crystals are classified into two types
1. Poly crystal :- In this type of crystal periodicity is not maintained
throughout the body.
2. Single crystal :-In this type of crystal periodicity is maintained
throughout the body.
• Unit cell:- " Atoms or group of atoms forming a building block of the
smallest acceptable size of the whole volume of a crystal is defined as a
unit cell ". By stacking identical unit cells, the entire lattice can be
constructed.
• Lattice points are located at the corner of the unit
lattice
cell and in some cases,
point
at either faces or the centre of the unit cell.
Unit Cell
 Primitive cell
• A primitive cell is a unit cell that contains exactly one lattice point. It is the
smallest possible cell. If there is a lattice point at the edge of a cell and thus
shared with another cell, it is only counted half. Accordingly, a point located
on the corner of a cube is shared by 8 cubes and would count with 1/8.
• Wigner-Seitz Cell There is a special type of primitive-cells known as
Wigner-Seitz cell. The Wigner-Seitz cell of a lattice point is defined as the
volume that encloses all points in space which are closer to this particular
lattice point than to any other. It can be constructed as
 LATTICES

• In 1848, Auguste Bravais demonstrated that in a 3-dimensional system

there are fourteen possible lattices.
• A Bravais lattice is an infinite array of discrete points with identical
environment
Auguste Bravais
• Lattices are characterized by translation symmetry (1811-1863)
• The unit cell and, consequently, the entire lattice, is uniquely determined
by the six lattice constants: a, b, c, α, β and γ. These are lattice parameters
a, b, c are axial lengths; α, β and γ are Interfacial angles
 DEPEND UPON THE LATTICE PARAMETER CRYSTAL SYSTM
CAN BE CLASSIFIED INTO SEVEN SYSTEMS THOSE ARE

1. Cubic Crystal System (SC, BCC,FCC)

2. Hexagonal Crystal System (S)
3. Triclinic Crystal System (S)
4. Monoclinic Crystal System (S, Base-C)
5. Orthorhombic Crystal System (S, Base-C, BC,FC)
6. Tetragonal Crystal System (S, BC)
7. Trigonal (Rhombohedral) Crystal System (S)
FOURTEEN BRAVAIS LATTICES
Crystal systems
 Simple Cubic Structure (SC)

• Close-packed directions are cube edges.

• Coordination = 6(nearest neighbours).
 Body Centered Cubic Structure (BCC)

• Atoms touch each other along cube

2 atoms/unit cell: 1
diagonals.
center + 8 corners x
• All atoms are identical; the center 1/8
atom is shaded differently only for ease
of viewing.
• ex: Cr, W, Fe , Tantalum, Molybdenum
• Coordination # = 8
 Face Centered Cubic Structure (FCC)

• Atoms touch each other along face diagonals.

• All atoms are identical; the face-centered atoms
are shaded differently only for ease of viewing
• ex: Al, Cu, Au, Pb, Ni, Pt, Ag
• Coordination # = 12
4 atoms/unit cell: 6
face x 1/2 + 8
corners x 1/8
 Miller indices
• Miller indices:- defined as the reciprocals of the intercepts made by the plane on
the three axes.
• Procedure for finding Miller indices :-
Step 1. Determine the intercepts of the plane along the axes X,Y and Z in terms of the
lattice constants a, b and c.
Step 2. Determine the reciprocals of these numbers.
Step 3. Find the least common denominator (lcd) and multiply each by this lcd
Step 4. The result is written in parenthesis. This is called the `Miller Indices’ of the plane in the
form (h k l).
 Miller Indices for planes
• Find intercepts along axes → 2 3 1
• Take reciprocal → 1/2 1/3 1
• Convert to smallest integers in the same ratio → 3 2 6
• Enclose in parenthesis → (326)
DETERMINATION OF ‘MILLER INDICES’
Step 1: The intercepts are 2, 3 and 2 on the three
axes.
Step 2: The reciprocals are 1/2, 1/3 and 1/2.
Step 3: The least common denominator is ‘6’.
Multiplying each reciprocal by lcd,
we get, 3,2 and 3.
Step 4: Hence Miller indices for the plane ABC is (3
2 3)
 Important Features Of Miller Indices
For the cubic crystal especially, the important features of Miller indices are,
• A plane which is parallel to any one of the co-ordinate axes has an intercept of infinity.
• Therefore the Miller index for that axis is zero; i.e. for an intercept at infinity, the corresponding
index is zero.
• A plane passing through the origin is defined in terms of a parallel plane having non zero
intercepts.
• All equally spaced parallel planes have same ‘Miller indices’ i.e. The Miller indices do not only
define a particular plane but also a set of parallel planes.
• Thus the planes whose intercepts are 1, 1,1; 2,2,2; -3,-3,-3 etc., are all represented by the same set
of Miller indices.
Worked Example:
Calculate the miller indices for the plane with intercepts 2a, - 3b
and 4c the along the crystallographic axes.
The intercepts are 2, - 3 and 4.
• Step 1: The intercepts are 2, -3 and 4 along the 3 axes
• Step 2: The reciprocals are
• Step 3: The least common denominator is 12. Multiplying
each reciprocal by lcd, we get 6 -4 and 3
• Step 4: Hence the Miller indices for the plane is {6 -4 3}
 Point Coordinates

• Point coordinates for unit cell

at center are a/2, b/2, c/2
½½½
• Point coordinates for unit cell
corner are 111
• Translation: integer multiple
of lattice constants identical
position in another unit cell
 Lattice Directions
•  Directions in a lattice is denoted
by[uvw]
• E.g., [100] denotes the direction
parallel to the a-axis in any lattice.
• Negative numbers are denoted with a
bar above the number,
e.g., [12] ≡ a − b + 2c
 Crystallographic Planes
• Miller Indices: Reciprocals of the (three) axial intercepts for a plane, cleared of
fractions & common multiples. All parallel planes have same Miller indices.
• steps
1. Read off intercepts of plane with axes in terms of a, b, c
2. Take reciprocals of intercepts
3. Reduce to smallest integer values
4. Enclose in parentheses, no commas i.e., (hkl)
Crystallographic Planes examples
Crystallographic planes
 Reciprocal lattice
• For a lattice given by basis vectors a, • Properties of the Reciprocal Lattice Basis
b and c, the reciprocal lattice is given Vectors
basis vectors a*, b* and c* where: 1. a*.a = 1 (similarly for b* and c*)
2. a* is perpendicular to both b and c,i.e.,
1. a* = b × c /a.(b× c) a*.b = a*.c = 0 (similarly for b*and c*)
3. Using an alternative notation where a1, a2
2. b* = a × c/ a.(b× c) and a3 represent the three lattice vectors,
3. c* = a × b/ a.(b× c) ai*.aj=δij where δij is the Kronecker delta.
 Reciprocal Lattice and Lattice Planes
• The reciprocal lattice is a lattice, just like the real space lattice.
• While real space vectors are represented by (uvw), reciprocal vectors are customarily
represented by (h k l)
g = ha* + kb* +lc*
• Consider all real space vectors r = xa + yb + zc that are perpendicular to the
reciprocal space vector above: r.g = (xa + yb + zc).( ha* + kb* +lc*)
hx + ky +lz =0
---------------Equation of plane passing through origin
 Reciprocal Lattice and Lattice Planes

• What
  is the equation of lattice planes with Miller
indices (hkl)? Remember that h, k and l are the
reciprocals of the intercepts with the intercepts
with the three axes:
• [Value of N determines distance of plane to origin]

• The reciprocal lattice vector g with components (h,

k, l) is perpendicular to lattice planes with Miller
indices (hkl) and is usually denoted as ghkl . The
reciprocal lattice therefore lets us describe plane
normals with simple integers.
 Relationship between reciprocal lattice
vector length and inter-planar spacing
• We have seen earlier that isghkl
perpendicular to (hkl).
• Consider an arbitrary point in the
plane (hkl) given by vector t from
the origin. Thedistance from the
plane to the origin is given by:
 Reciprocal lattice is just like any other
lattice
• You can similarly define a reciprocal metric tensor
a*.a* a*.b* a*.c*
g* = b*.a* b*.b* b*.c*
c*.a* c*.b* c*.c*
• And distances between points in the reciprocal space is given by the same relations as the crystal lattice. It can
also be shown that the reciprocal and crystal metric tensors are inverses of each other, i.e.,And distances
between points in the reciprocal space is given by the same relations as the crystal lattice.

• It can also be shown that the reciprocal and crystal metric tensors are inverses of each other, i.e., g* =
g−1
X-Ray Diffraction
 X-Rays to Determine Crystal Structure
• Crystalline materials are characterized by the orderly periodic arrangements of atoms.
• Parallel planes of atoms intersecting the unit cell are used to define directions and distances in the crystal.–
These crystallographic planes are identified by Miller indices
• Diffraction occurs when each object in a periodic array scatters radiation coherently, producing concerted
constructive interference at specific angles.
• The electrons in an atom coherently scatter light. The electrons interact with the oscillating electric field of
the light wave.
• Atoms in a crystal form a periodic array of coherent scatters. The wavelength of X rays are similar to the
distance between atoms. Diffraction from different planes of atoms produces a diffraction pattern, which
contains information about the atomic arrangement within the crystal.
• X Rays are also reflected, scattered incoherently, absorbed, refracted, and transmitted when they interact
with matter.
Bragg’s Law and Diffraction

• How waves reveal the

atomic structure of crystals
N ƛ = 2d sinθ
N = integer
• Diffraction occurs only
when Bragg’s Law is
satisfied Condition for
constructive interference
(X-rays 1 & 2)
from planes with spacing is
‘d’
Deriving Bragg’s Law: n ƛ = 2d sin θ
X-ray 1
X-ray 2
AB+BC = multiples of n ƛ Constructive interference
X-ray 2 occurs only when
n ƛ = AB + BC
AB=BC
n ƛ = 2AB
Sin θ =AB/d
AB=d sin θ
n ƛ =2d sin θ
ƛ = 2 d hkl sin θ hkl
 XRD Pattern of NaCl Powder
• Diffraction angle 2θ (degrees) Miller indices: The peak is due to X-ray
diffraction from the {220} planes.
Thank-you