1 - Crystal Structure

Solid State Physics
Crystal Structure
- Solid and Periodicity
- Lattice, Basis and Crystal
- Bravais Lattices
- Crystal Orientation
1
2023 Fall K. H. Kao 高國興
Solids
amorphous
polycrystalline
crystalline crystalline
diamond structure zinc-blende structure
crystalline (C, Si, Ge, Sn, …) (SiC, GaAs, GaP, InSb)
2 K. H. Kao 高國興
Periodicity in Solids
- Periodicity is the key of studying solid state physics, which enables
mathematical analysis dealing with a enormous number of atoms.
- Examination by neutron diffraction, electron diffraction and x-ray diffraction.
Periodicity in Solids
- Periodicity is the key of studying solid state physics, which enables
mathematical analysis dealing with a enormous number of atoms.
- Examination by neutron diffraction, electron diffraction and x-ray diffraction.
Solid State Physics
Crystal Structure
- Bravais Lattices
5
Lattice and Basis
- Periodic crystal = periodic lattice + basis (atoms).
- Periodic lattice in 2D can be defined by 2 translation vectors,
R = r + u1a1 + u2a2, where ui are arbitrary integers and
r/R are points in the space (Bravais lattice).
- Basis is composed of one atom or a group of atoms.
- Example in 2D: lattice point “ ” and the basis “ ”.
Lattice and Basis
R = r + u1a1 + u2a2 + u3a3, where ui are arbitrary integers and
- Basis is composed of one atom or a group of atoms.
- Example in 3D:
+ =
lattice basis crystal
Primitive Cell
R = r + u1a1 + u2a2, where ui are arbitrary integers and
- Primitive translation vectors define a primitive lattice cell.
- A primitive lattice cell has the smallest area (= |a1×a2|) and
always contains one lattice point.
a2ˊ ˊ ˊ 4
a1ˊ ˊ ˊ
a2ˊ ˊ 3
a2ˊ
a1ˊ ˊ
a2 1 2
a1 a1ˊ
Primitive Cell
R = r + u1a1 + u2a2 + u3a3, where ui are arbitrary integers and
- A primitive lattice cell has the smallest volume (= |a1·a2×a3|) and
Primitive Cell
- Wigner Seitz primitive lattice cell is a special primitive lattice cell.
- Procedures to draw the primitive cell can be found in the textbook.
- Wigner Seitz primitive lattice cell has the smallest area and
contains only one lattice point as well.
a2
a1
Solid State Physics
Crystal Structure
- Bravais Lattices
11
Bravais Lattice
- 2D Bravais lattice are the distinct lattice types which when repeated
can fill the whole space without gap. There are 5 types in 2D.
|a1| = |a2|, φ = 90̊ |a1| ≠ |a2|, φ = 90̊
|a1| ≠ |a2|, φ ≠ 90̊ |a1| ≠ |a2|, φ ≠ 90̊ |a1| = |a2|, φ = 120̊

Bravais Lattice
- 3D Bravais lattice are the distinct lattice types which when repeated
can fill the whole space without gap. There are 14 types in 3D.
triclinic monoclinic orthorhombic trigonal tetragonal hexagonal cubic
crystal a ≠ b ≠c a≠b≠c a≠b≠c a=b=c a=b≠c a=b≠c a=b=c
α ≠ β ≠γ α=β=π/2≠γ α = β = γ =π/2 α=β=γ≠π/2 α=β=γ=π/2 α=β=π/2, γ=2π/3 α=β=γ=π/2
Primitive
Body-
centered
Face-
centered
Base-
centered
Simple Cubic
- Simple cubic lattice is a primitive lattice.
ẑ
a1  axˆ
a2  ayˆ
ŷ
a3  azˆ
x̂ a
Body Centered Cubic
- Body centered cubic lattice is a nonprimitive lattice.
- There are two lattice points in BCC.
a
a
a3  ( xˆ  yˆ  zˆ)
2
a a
a1  ( xˆ  yˆ  zˆ) a2  ( xˆ  yˆ  zˆ)
15 2
K. H. Kao 高國興 2
Cesium Chloride CsCl
- The lattice is SC and the basis consists of one Cs+ ion and one Cl- ion.
- Each Cs+ ion is surrounded by 8 nearest Cl- ions, vice versa.
- How many atoms in a unit cubic cell and in a primitive cell?
Face Centered Cubic
- Body centered cubic lattice is a nonprimitive lattice.
- There are four lattice points in FCC.
ẑ a
ŷ
x̂
a a a
a1  ( xˆ  yˆ ) a2  ( yˆ  zˆ) a3  ( xˆ  zˆ)
17 2 2 2 高國興
K. H. Kao
Sodium Chloride NaCl
- The lattice is FCC and the basis consists of one Na+ ion and one Cl- ion.
- Each Na+ ion is surrounded by 6 nearest Cl- ions, vice versa.
- How many atoms in a unit cubic cell and in a primitive cell?
Diamond Structure
- The space lattice of diamond is FCC.
- The basis consists of two identical atoms.
- Packing fraction = 0.34.
- For C, Si, Ge and Sn, lattice constants a0 = 3.567, 5.430, 5.658 and 6.49 Å
Zinc Blende Strucuture
- The space lattice of diamond is FCC.
- The basis consists of two different atoms.
- Packing fraction = 0.34.
- Example: SiC, ZnS, GaAs, InSb, AlP, GaP, ZnSe, AlAs, …
- https://www.youtube.com/watch?v=MD79L2W9sp4
Hexagonal Close-Packed (hcp) and FCC
- Two special close-packed structures: hcp and FCC.
- Largest packing fraction = 0.74 for both structures.
ABAB=hcp ABCABC=FCC
Hexagonal Close-Packed (hcp) and FCC
- Two special close-packed structures: hcp and FCC.
- Largest packing fraction = 0.74 for both structures.
ABAB=hcp ABCABC=FCC
Characteristics of Cubic Lattices
Solid State Physics
Crystal Structure
- Bravais Lattices
24
Visualizing Crystal Structure
- https://www.chemtube3d.com/_rocksaltfinal/
- Atomic channel density of a lattice is orientation-dependent.
- For a given material, some properties are orientation-dependent.
ẑ
ŷ
x̂
ẑ
25 x̂
• ŷ
K. H. Kao 高國興
Crystal Plane (Miller Index)
- Procedure to define Miller index for a crystal plane:
1. Find the intercepts on the axis in terms of the lattice constant
(a1, a2, a3) of a primitive or nonprimitive cell.
2. Take the reciprocals of these numbers and then reduce to three integers.
3. dhkl: shortest interplanar spacing between {hkl} plane family.
1
a3
a2
a1 1
1 2
Crystal Plane (Miller Index)
- Procedure to define Miller index for a crystal plane:
1. Find the intercepts on the axis in terms of the lattice constant
(a1, a2, a3) of a primitive or nonprimitive cell.
2. Take the reciprocals of these numbers and then reduce to three integers.
3. dhkl: shortest interplanar spacing between {hkl} plane family.
bracket
meaning
notation
(hkl) Planes
[hkl] directions
{hkl} family of planes
<hkl> family of directions
Probing Crystal Structure
- Transmission electron microscopy (TEM) and scanning tunneling
microscopy (STM) can both show the periodicity of atom arrays on a plan.
- To probe 3D crystal, X ray diffraction can be used.
nm
Exercise 1
Exercise 2

1 - Crystal Structure

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Solid State Physics

lattice basis crystal

|a1| = |a2|, φ = 90̊ |a1| ≠ |a2|, φ = 90̊

|a1| ≠ |a2|, φ ≠ 90̊ |a1| ≠ |a2|, φ ≠ 90̊ |a1| = |a2|, φ = 120̊

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