The structure factor (Fhkl) describes how the atomic arrangement influences the intensity of scattered x-rays in diffraction patterns. It is calculated as the sum of all atomic scattering factors multiplied by their positions. Fhkl tells us which diffraction peaks (hkl reflections) will be present. Different crystal structures have characteristic Fhkl equations and diffraction patterns depending on their atomic positions. Examples include simple cubic, body centered cubic, face centered cubic, NaCl, L12, and MoSi2 structures.
NANO106 is UCSD Department of NanoEngineering's core course on crystallography of materials taught by Prof Shyue Ping Ong. For more information, visit the course wiki at http://nano106.wikispaces.com.
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NANO106 is UCSD Department of NanoEngineering's core course on crystallography of materials taught by Prof Shyue Ping Ong. For more information, visit the course wiki at http://nano106.wikispaces.com.
Optical band gap measurement by diffuse reflectance spectroscopy (drs)Sajjad Ullah
Introduction to Optical band gap measurement
by electronic spectroscopy and diffuse reflectance spectroscopy (DRS) with comparison of the results obtained suing different equation and measurement techniques.
The role of scattering in extinction of light as it passes through media is briefly discussed.
NANO106 is UCSD Department of NanoEngineering's core course on crystallography of materials taught by Prof Shyue Ping Ong. For more information, visit the course wiki at http://nano106.wikispaces.com.
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Reference :
Real-time approach to the optical properties of solids and nanostructures : Time-dependent Bethe-alpeter equation Phys. Rev. B 84, 245110 (2011)
Nonlinear optics from ab-initio by means of the dynamical Berry-phase
C. Attaccalite and M. Gruning Phys. Rev. B 88 (23), 235113 (2013)
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There are several areas suited to measurement by XPS:
1. Elemental composition
2. Empirical formula determination
3. Chemical state
4. Electronic state
5. Binding energy
6. Layer thickness in the upper portion of surfaces
XPS has many advantages, such as it is is good for identifying all but two elements, identifying the chemical state on surfaces, and is good with quantitative analysis. XPS is capable of detecting the difference in the chemical state between samples. XPS is also able to differentiate between oxidations states of molecules.
XPS has also some limitations, for instance, samples for XPS must be compatible with the ultra high vacuum environment. XPS is limited to measurements of elements having atomic numbers of 3 or greater, making it unable to detect hydrogen or helium. XPS spectra also take a long time to obtain. The use of a monochromator can also reduce the time per experiment.
NANO106 is UCSD Department of NanoEngineering's core course on crystallography of materials taught by Prof Shyue Ping Ong. For more information, visit the course wiki at http://nano106.wikispaces.com.
We present an ab-initio real-time based computational approach to nonlinear optical properties in Condensed Matter systems. The equation of mot ions, and in particular the coupling of the electrons with the external electric field, are derived from the Berry phase formulation of the dynamical polarization. The zero-field Hamiltonian includes crystal local field effects, the renormalization of the independent particle energy levels by correlation and excitonic effects within the screened Hartree- Fock self-energy operator. The approach is validated by calculating the second-harmonic generation of SiC and AlAs bulk semiconductors : an excellent agreement is obtained with existing ab-initio calculations from response theory in frequency domain . We finally show applications to the second-harmonic generation of CdTe the third-harmonic generation of Si.
Reference :
Real-time approach to the optical properties of solids and nanostructures : Time-dependent Bethe-alpeter equation Phys. Rev. B 84, 245110 (2011)
Nonlinear optics from ab-initio by means of the dynamical Berry-phase
C. Attaccalite and M. Gruning Phys. Rev. B 88 (23), 235113 (2013)
X-ray photoelectron spectroscopy (XPS) or Electron spectroscopy for chemical analysis (ESCA) is used to investigate the chemistry at the surface of the samples. The basic mechanism behind an XPS instrument is that the photons of a specific energy are used to excite the electronic states of atoms at and just below the surface of the sample.
There are several areas suited to measurement by XPS:
1. Elemental composition
2. Empirical formula determination
3. Chemical state
4. Electronic state
5. Binding energy
6. Layer thickness in the upper portion of surfaces
XPS has many advantages, such as it is is good for identifying all but two elements, identifying the chemical state on surfaces, and is good with quantitative analysis. XPS is capable of detecting the difference in the chemical state between samples. XPS is also able to differentiate between oxidations states of molecules.
XPS has also some limitations, for instance, samples for XPS must be compatible with the ultra high vacuum environment. XPS is limited to measurements of elements having atomic numbers of 3 or greater, making it unable to detect hydrogen or helium. XPS spectra also take a long time to obtain. The use of a monochromator can also reduce the time per experiment.
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Length: 30 minutes
Session Overview
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But there’s more:
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Mte 583 class 18b
1. The Structure FactorThe Structure Factor
Suggested Reading
P 303 312 i D G f & M HPages 303-312 in DeGraef & McHenry
Pages 59-61 in Engler and Randle
1
2. Structure Factor (Fhkl)
2 ( )
1
i j i
N
i hu kv lw
hkl i
i
F f e
• Describes how atomic arrangement (uvw)
1i
influences the intensity of the scattered beam.
It tells us which reflections (i e peaks hkl) to• It tells us which reflections (i.e., peaks, hkl) to
expect in a diffraction pattern.
2
3. Structure Factor (Fhkl)
• The amplitude of the resultant wave is given by a
ratio of amplitudes:ratio of amplitudes:
amplitude of the wave scattered by all atoms of a UC
li d f h d b l
hklF
• The intensity of the diffracted wave is proportional
amplitude of the wave scattered by one electron
hkl
• The intensity of the diffracted wave is proportional
to |Fhkl|2.
3
4. Some Useful Relations
ei = e3i = e5i = … = -1
e2i = e4i = e6i = … = +1
eni = (-1)n, where n is any integery g
eni = e-ni, where n is any integer
eix + e-ix =2 cos x
Needed for structure factor calculationsNeeded for structure factor calculations
4
5. Fhkl for Simple Cubic
• Atom coordinate(s) u,v,w:
– 0,0,0
2 ( )
1
i j i
N
i hu kv lw
hkl i
i
F f e
0,0,0
2 (0 0 0 )i h k l2 (0 0 0 )i h k l
hklF fe f
No matter what atom coordinates or plane indices you substitute into theNo matter what atom coordinates or plane indices you substitute into the
structure factor equation for simple cubic crystals, the solution is always
non-zero.
5
Thus, all reflections are allowed for simple cubic (primitive) structures.
6. Fhkl for Body Centered Cubic
• Atom coordinate(s) u,v,w:
– 0,0,0;
2 ( )
1
i j i
N
i hu kv lw
hkl i
i
F f e
0,0,0;
– ½, ½, ½.
2
h k l
i
2
2 (0) 2 2 2
h k l
i
i
hklF fe fe
1 i h k l
F f e
hkl
When h+k+l is even Fhkl = non-zero → reflection.
6
When h+k+l is odd Fhkl = 0 → no reflection.
7. Fhkl for Face Centered Cubic
• Atom coordinate(s) u,v,w:
– 0,0,0;
2 ( )
1
i j i
N
i hu kv lw
hkl i
i
F f e
0,0,0;
– ½,½,0;
– ½,0,½;
– 0,½,½.
2 2 2
2 0 2 2 2 2 2 2
h k h l k l
i i i
i
f f f f
2 0 2 2 2 2 2 2i
hklF fe fe fe fe
7
1 i h k i h l i k l
hklF f e e e
8. Fhkl for Face Centered Cubic
1 i h k i h l i k l
hklF f e e e
• Substitute in a few values of hkl and you will find
the following:the following:
– When h,k,l are unmixed (i.e. all even or all odd), then
Fhkl = 4f. [NOTE: zero is considered even]
F 0 f i d i di (i bi ti f dd– Fhkl = 0 for mixed indices (i.e., a combination of odd
and even).
8
9. Fhkl for NaCl Structure
• Atom coordinate(s) u,v,w:
– Na at 0,0,0 + FC transl.;
2 ( )
1
i j i
N
i hu kv lw
hkl i
i
F f e
Na at 0,0,0 FC transl.;
• 0,0,0;
• ½,½,0;
½ 0 ½
This means these
coordinates
• ½,0,½;
• 0,½,½.
coordinates
(u,v,w)
– Cl at ½,½,½ + FC transl.
• ½,½,½; ½,½,½
1 1 ½ 0 0 ½
The re-assignment of coordinates is
• 1,1,½; 0,0,½
• 1,½,1; 0,½,0
• ½,1,1. ½,0,0
g
based upon the equipoint concept in
the international tables for
crystallography
9• Substitute these u,v,w values into Fhkl equation.
10. Fhkl for NaCl Structure – cont’d
• For Na:
2 ( )
1
i j i
N
i hu kv lw
hkl i
i
F f e
2 (0) ( ) ( ) ( )i i h k i h l i k l
f e e e e
( ) ( ) ( ) ( )
( ) ( ) ( )
1
Na
i h k i h l i k l
Na
f e e e e
f e e e
• For Cl:
2 ( ) 2 ( ) 2 ( )( ) 2 2 2
l k hi h k i h l i k li h k l
Clf e e e e
( ) ( ) ( ) ( )
( ) ( ) ( )
2 2 2 2
( )
2 2i h k l i i ih k h l k l
Cl
i h k l i i i
Cl
f e e e e
f e e e e
l k h
l k h
These terms are all positive and even.
Whether the exponent is odd or
10
Whether the exponent is odd or
even depends solely on the remaining
h, k, and l in each exponent.
11. Fhkl for NaCl Structure – cont’d
2 ( )
1
i j i
N
i hu kv lw
hkl i
i
F f e
• Therefore Fhkl:
( ) ( ) ( )
( ) ( ) ( ) ( )
1 i h k i h l i k l
hkl Na
i h k l i i i
Cl
F f e e e
f e e e e
l k h
Clf e e e e
which can be simplified to*:
( ) ( ) ( ) ( )
1i h k l i h k i h l i k l
hkl Na ClF f f e e e e
11
12. Fhkl for NaCl Structure
When hkl are even Fhkl = 4(fNa + fCl)
Primary reflectionsPrimary reflections
When hkl are odd F = 4(f f )When hkl are odd Fhkl = 4(fNa - fCl)
Superlattice reflections
When hkl are mixed Fhkl = 0
N fl tiNo reflections
12
14. Fhkl for L12 Crystal Structure
• Atom coordinate(s) u,v,w:
– 0,0,0; A B
2 ( )
1
i j i
N
i hu kv lw
hkl i
i
F f e
0,0,0;
– ½,½,0;
– ½,0,½;
A
– 0,½,½.
2 2 22 (0) 2 2 2 2 2 2
h k h l k li i ii 2 (0) 2 2 2 2 2 2
A B B B
i
F f e f e f e f e
hkl
14
( ) ( ) ( )
A B
i h k i h l i k l
F f f e e e
hkl
15. Fhkl for L12 Crystal Structure
( ) ( ) ( )
A B
i h k i h l i k l
F f f e e e
hkl
(1 0 0) Fhkl = fA + fB(-1-1+1) = fA – fB
(1 1 0) Fhkl = fA + fB(1-1-1) = fA – fB
A B
(1 1 1) Fhkl = fA + fB(1+1+1) = fA +3 fB
(2 0 0) Fhkl = fA + fB(1+1+1) = fA +3 fB
(2 1 0) Fhkl = fA + fB(-1+1-1) = fA – fB(2 1 0) Fhkl fA fB( 1 1 1) fA fB
(2 2 0) Fhkl = fA + fB(1+1+1) = fA +3 fB
(2 2 1) Fhkl = fA + fB(1-1-1) = fA – fB
(3 0 0) Fhkl = fA + fB(-1-1+1) = fA – fB
(3 1 0) Fhkl = fA + fB(1-1-1) = fA – fB
(3 1 1) Fhkl = fA + fB(1+1+1) = fA +3 fB
15
(3 1 1) Fhkl fA + fB(1+1+1) fA +3 fB
(2 2 2) Fhkl = fA + fB(1+1+1) = fA +3 fB
16. Intensity (%)
100
(111)
Example of XRD pattern
from a material with an
L12 crystal structure
A B
80
90
100
A B
60
70
80
40
50
60
(200)
30
40
(220)
(311)
2 θ (°)
10
20
(100)
(110)
(210) (211) (221)
(300)
(310)
(222)
(320) (321)
16
( )
20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115
0
( ) ( )
17. Fhkl for MoSi2
• Atom positions:
– Mo atoms at 0,0,0; ½,½,½
Si t t 0 0 0 0 ½ ½ ½ ½ ½ ½ 1/3
c
– Si atoms at 0,0,z; 0,0,z; ½,½,½+z; ½,½,½-z; z=1/3
– MoSi2 is actually body centered tetragonal with
a = 3.20 Å and c = 7.86 Å z
c c ac
x
y
x y
z
xy
z
b
x
y
z
a
b
a b ab
Viewed down z-axis
17
a a
Viewed down x-axis Viewed down y-axis
18. Fhkl for MoSi2
Substitute in atom positions:
( )2
1
i j i
N
i hu kv lw
hkl i
i
F f e
• Mo atoms at 0,0,0; ½,½,½
• Si atoms at 0,0, ; 0,0,z; ½,½,½+z; ½,½,½-z; z=1/3
5 h k l h k l h k ll l
52 2 22 ( ) 2 ( )2 (0) 2 2 2 2 2 6 2 2 63 3
5
h k l h k l h k ll li i ii ii
F f e f e f e f e f e f e
hkl Mo Mo Si Si Si Si
l ll l h k h k 52 ( ) 2 ( )
3 33 31
l ll l i h k i h ki ii h k l
F f e f e e e e
Mo Si
Now we can plug in different values for h k l to determine the structure factor.
F h k l 1 0 0• For h k l = 1 0 0
5(0) (0)(0) (0)
3 33 3
1 0 1 02 ( ) 2 ( )1 0 0
2
1
0
(1 1) (1 1 1 1) 0
i ii ii
hkl Mo Si
hkl
Mo Si
F f e f e e e e
F
f f
18
2
( ) ( )
You will soon learn that intensity is proportional to ; there is NO REFLECTION!
Mo S
l
i
hkF
f f
19. Now we can plug in different values for h k l to determine the structure factor
Fhkl for MoSi2 – cont’d
Now we can plug in different values for h k l to determine the structure factor.
• For h k l = 0 0 1
5(1) (1)
1 1
3 33 3
0 0 0 02 ( ) 2 ( )0 0 10
i ii ii
hkl Mo SiF f e e f e e e e
22
3(1 ) (2 ( ) )
(1 1) ( 1 1) 0
i i
Mo Si
Mo si
f e f COS e
f f
• For h k l = 1 1 0
2
0 NO REFLECTION!hklF
1 1 0 1 1 0 1 1 00 2 (0) 2 (0)
2 (0) (0) 2 2
(1 ) ( )
(2) (4)
i i ii i
hkl Mo Si
i i i
Mo Si
Mo si
F f e e f e e e e
f e f e e e e
f f
If you continue for different h k l combinations trends will emerge this will lead you
2
POSITIVE! YOU WILL SEE A REFLECTION
hklF
19
• If you continue for different h k l combinations… trends will emerge… this will lead you
to the rules for diffraction…
h + k + l = even
21. Fhkl for MoSi2 – cont’d
2000 JCPDS International Centre for Diffraction Data All rights reserved
21
2000 JCPDS-International Centre for Diffraction Data. All rights reserved
PCPDFWIN v. 2.1
22. Structure Factor (Fhkl) for HCP
2 ( )i j i
N
i hu kv lw
F f
• Describes how atomic arrangement (uvw)
( )
1
i j i
hkl i
i
F f e
• Describes how atomic arrangement (uvw)
influences the intensity of the scattered beam.
i.e.,
• It tells us which reflections (i.e., peaks, hkl) to
expect in a diffraction pattern from a given crystal
structure with atoms located at positions u v w
22
structure with atoms located at positions u,v,w.
23. • In HCP crystals (like Ru Zn Ti and Mg) the• In HCP crystals (like Ru, Zn, Ti, and Mg) the
lattice point coordinates are:
– 0 0 0
–
1 2 1
3 3 2
• Therefore, the structure factor becomes:
2
2
h k l
i
2
3 3 2
1
i
hkl iF f e
24. • We simplify this expression by letting:p y p y g
2 1
3 2
h k
g
which reduces the structure factor to:
2
1 ig
hkl iF f e
• We can simplify this once more using:
1hkl iF f e
from which we find:
2ix ix
2cosix ix
e e x
2 2 2 2
4 cos
h k l
F f
4 cos
3 2
hkl iF f
25. Selection rules for HCP
0 when 2 3 and oddh k n l
2
2
2
when 2 3 1 and even
3 when 2 3 1 and odd
i
hkl
f h k n l
F
f h k n l
2
3 when 2 3 1 and odd
4 when 2 3 and even
i
i
f h k n l
f h k n l
For your HW problem, you will need these things to
do the structure factor calculation for Ru.
HINT: It might save you some time if you already
had the ICDD card for Ru.ad t e C ca d o u
26. List of selection rules for different crystals
Crystal Type Bravais Lattice Reflections Present Reflections Absent
Simple Primitive, P Any h,k,l Nonep , y
Body-centered Body centered, I h+k+l = even h+k+l = odd
Face-centered Face-centered, F h,k,l unmixed h,k,l mixed
NaCl FCC h,k,l unmixed h,k,l mixed
Zincblende FCC Same as FCC, but if all even
and h+k+l4N then absent
h,k,l mixed and if all even
and h+k+l4N then absent
Base-centered Base-centered h,k both even or both odd h,k mixed
Hexagonal close-packed Hexagonal h+2k=3N with l even
h+2k=3N1 with l odd
h+2k=3N1 with l even
h+2k=3N with l odd
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27. What about solid solution alloys?
• If the alloys lack long range order, then youIf the alloys lack long range order, then you
must average the atomic scattering factor.
falloy =xAfA + xBfB
where xn is an atomic fraction for the atomic
iconstituent
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28. Exercises
• For CaF2 calculate the structure factor and
determine the selection rules for alloweddetermine the selection rules for allowed
reflections.
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