A MATLAB
Programs for Data Analysis

In this appendix, we present some basic programs written for the MATLAB
environment for the analysis of the data. These programs can be
easily customized by the expert user, but they nevertheless constitute useful
data analysis tools also in the present form.
The rst two programs deal with the computation of K-K relations. The
third program can be used to obtain self-consistent (in terms of K-K relations)
estimates of the real and the imaginary parts of susceptibility when rstguess estimates are used as input. It is particularly suitable when the rstguess estimates of the real and imaginary parts of susceptibility have been
independently obtained, e.g. by direct measurements. The fourth and the
fth program deal with the computation of SSKK relations.
In order to take advantage of this set of programs, and considering that
the rst two programs are called by the last three programs, it is strongly
advised to save them in the same directory with the following names:

Program
Program
Program
Program
Program

1:
2:
3:
4:
5:

kkimbook.m;
kkrebook.m;
selfconsbook.m;
sskkimbook.m;
sskkrebook.m.

These programs require that the spectral data given as input have constant frequency spacing. Simple interpolation schemes can in most cases efciently rearrange diversely spaced data to this form. These programs have
been tested on the MATLAB
versions 6.x both for Linux/Unix
and Microsoft Windows
environments.

A.1 Program 1: Estimation of the Imaginary Part

via Kramers-Kronig Relations
function imchi=kkimbook(omega,rechi,alpha)
%The program inputs are 1) omega, vector of the frequency
%(or energy) components, 2) rechi, vector of the real part
%of the susceptibility under examination, 3) alpha, value

138

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Programs for Data Analysis

%of the moment considered. The two vectors 1) and 2)
%must have the same length. The output is the estimate
%of the imaginary part as obtained with K-K relations.
%In order to use this program, save the whole text contained
%in this section in a file and name it kkimbook.m
if size(omega,1)>size(omega,2);
omega=omega;
end; if size(rechi,1)>size(rechi,2);
rechi=rechi;
end;
%Here the program rearranges the two vectors so that,
%whichever their initial shape, they become row vectors.
g=size(omega,2);
%Size of the vectors.%
imchi=zeros(size(rechi));
%The output is initialized.
a=zeros(size(rechi));
b=zeros(size(rechi));
%Two vectors for intermediate calculations are initialized
deltaomega=omega(2)-omega(1);
%Here we compute the frequency (or energy) interval
j=1;
beta1=0;
for k=2:g;
b(1)=beta1+rechi(k)*omega(k)(2*alpha)/(omega(k)2-omega(1)2);
beta1=b(1);
end;
imchi(1)=-2/pi*deltaomega*b(1)*omega(1)(1-2*alpha);
%First element of the output: the principal part integration
%is computed by excluding the first element of the input
j=g;
alpha1=0;
for k=1:g-1;
a(g)=alpha1+rechi(k)*omega(k)(2*alpha)/(omega(k)2-omega(g)2);
alpha1=a(g);
end;
imchi(g)=-2/pi*deltaomega*a(g)*omega(g)(1-2*alpha);
%Last element of the output: the principal part integration
%is computed by excluding the last element of the input.
for j=2:g-1; ;

A.2 Program 2: Estimation of the Real via Kramers-Kronig Relations

139

%Loop on the inner components of the output vector.

alpha1=0;
beta1=0;
for k=1:j-1;
a(j)=alpha1+rechi(k)*omega(k)(2*alpha)/...
(omega(k)2-omega(j)2);
alpha1=a(j);
end;
for k=j+1:g;
b(j)=beta1+rechi(k)*omega(k)(2*alpha)/...
(omega(k)2-omega(j)2);
beta1=b(j);
end;
imchi(j)=-2/pi*deltaomega*(a(j)+b(j))*omega(j)(1-2*alpha);
end;
%Last element of the output: the principal part integration
%is computed by excluding the last element of the input

A.2 Program 2: Estimation of the Real

via Kramers-Kronig Relations
function rechi=kkrebook(omega,imchi,alpha)
%The program inputs are 1) omega, vector of the frequency
%(or energy) components, 2) imchi, vector of the imaginary
%part of the susceptibility under examination, and 3) alpha,
%the value of the moment considered. The two vectors
%1) and 2) must have the same length.
%The output is the estimate of the real part as obtained
%with K-K relations.
%In order to use this program, save the whole text contained
%in this section in a file and name it kkrebook.m
if size(omega,1)>size(omega,2);
omega=omega;
end; if size(imchi,1)>size(imchi,2);
imchi=imchi;
end;
%Here the program rearranges the two vectors so that,
%whichever their initial shape, they become row vectors.
g=size(omega,2);
%Size of the vectors.%
rechi=zeros(size(imchi));
%The output is initialized.
a=zeros(size(imchi));

140

A MATLAB
Programs for Data Analysis

b=zeros(size(imchi));
%Two vectors for intermediate calculations are initialized
deltaomega=omega(2)-omega(1);
%Here we compute the frequency (or energy) interval
j=1;
beta1=0;
for k=2:g;
b(1)=beta1+imchi(k)*omega(k)(2*alpha+1)/...
(omega(k)2-omega(1)2);
beta1=b(1);
end;
rechi(1)=2/pi*deltaomega*b(1)*omega(1)(-2*alpha);
%First element of the output: the principal part integration
%is computed by excluding the first element of the input
j=g;
alpha1=0;
for k=1:g-1;
a(g)=alpha1+imchi(k)*omega(k)(2*alpha+1)/...
(omega(k)2-omega(g)2);
alpha1=a(g);
end;
rechi(g)=2/pi*deltaomega*a(g)*omega(g)(-2*alpha);
%Last element of the output: the principal part integration
%is computed by excluding the last element of the input
for j=2:g-1; ;
%Loop on the inner components of the output vector.
alpha1=0;
beta1=0;
for k=1:j-1;
a(j)=alpha1+imchi(k)*omega(k)(2*alpha+1)/...
(omega(k)2-omega(j)2);
alpha1=a(j);
end;
for k=j+1:g;
b(j)=beta1+imchi(k)*omega(k)(2*alpha+1)/...
(omega(k)2-omega(j)2);
beta1=b(j);
end;
rechi(j)=2/pi*deltaomega*(a(j)+b(j))*omega(j)(-2*alpha);
end;
%Last element of the output: the principal part integration
%is computed by excluding the last element of the input

A.3 Program 3: Self-Consistent Estimate of the Real and Imaginary Parts

141

A.3 Program 3: Self-Consistent Estimate of the Real

and Imaginary Parts of Susceptibility
function [refin,imfin]=selfconsbook(omega,rechi,imchi,N,mu)
%The program inputs are 1) omega, vector of the frequency (or
%energy) vector, 2) rechi, vector of the first-guess real part
%of the susceptibility under examination 3) imchi, vector of
%the first-guess imaginary part of the susceptibility under
%examination, 4) N, number of iterations, and 5) mu, weight factor,
%which must be between 0 and 1 (0.5 is usually a good choice).
%mu determines the weight we want to give to the first-guess
%estimates in the self-consistent procedure. The three vectors
%1), 2) and 3) must have the same length.
%The output consists of the self-consistent estimates of
%the real and of the imaginary part as obtained by
%combining recursively first-guess estimates and outputs
%of K-K relations.
%In order to use this program, save the whole text contained
%in this section in a file and name it selfconsbook.m
if size(omega,1)>size(omega,2);
omega=omega;
end;
if size(rechi,1)>size(rechi,2);
rechi=rechi;
end;
if size(imchi,1)>size(imchi,2);
imchi=imchi;
end;
%Here the program rearranges the three vectors so that,
%whichever their initial shape, they become row vectors.
comodo1=rechi;
comodo2=imchi;
%Here the program defines two intermediate variables.
for j=1:N;
comodo1=kkrebook(omega,comodo2,0);
comodo1=(mu*rechi+(1-mu)*comodo1);
comodo2=kkimbook(omega,comodo1,0);
comodo2=(mu*imchi+(1-mu)*comodo2);
end;
%At each step the program computes the best estimate
%of the real and imaginary part by combining application
%of K-K relations with actual measurements.
refin=comodo1;
imfin=comodo2;

142

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Programs for Data Analysis

A.4 Program 4: Estimation of the Imaginary Part

via Singly Subtractive Kramers-Kronig Relations
function imchi=sskkimbook(omega,rechi,omega1,imchi1,alpha)
%The program inputs are 1) omega, vector of the frequency
%(or energy) components, 2) rechi, vector of the real
%part of the susceptibility under examination, 3) omega1,
%anchor point, 4) imchi1, value of the imaginary part at
%the anchor point, 5) alpha, value of the moment considered.
%The two vectors 1) and 2) must have the same length.
%The output is the estimate of the
%imaginary part as obtained by using SSKK relations.
%In order to use this program, save the whole text contained
%in this section in a file and name it sskkimbook.m
if size(omega,1)>size(omega,2);
omega=omega;
end; if size(rechi,1)>size(rechi,2);
rechi=rechi;
end;
%Here the program rearranges the two vectors so that,
%whichever their initial shape, they become row vectors.
g=size(omega,2);
%Size of the vectors.%
k=0;
for j=1:g;
if omega(j)==omega1;
k=j;
end;
end;
%Determination of the anchor point.
imchi=kkimbook(omega,rechi,alpha);
%Application of K-K relations
imchi=imchi+omega1(2*alpha-1)*omega.(1-2*alpha)*(imchi1-imchi(k));
%The subtracted relation upgrades the estimate obtained
%with K-K relations.

A.5 Program 5: Estimation of the Real Part

143

A.5 Program 5: Estimation of the Real Part

via Singly Subtractive Kramers-Kronig Relations
function rechi=sskkrebook(omega,imchi,omega1,rechi1,alpha)
%The program inputs are 1) omega, vector of the
% frequency (or energy) components, 2) imchi, vector of
%the imaginary part of the susceptibility
%under examination, 3) omega1, anchor point, 4) rechi1,
%value of the real part at the anchor point, 5) alpha,
%value of the moment considered.
%The two vectors 1) and 2) must have the same length.
%The output is the estimate of the
%real part as obtained by using SSKK relations.
%In order to use this program, save the whole text contained
%in this section in a file and name it sskkrebook.m
if size(omega,1)>size(omega,2);
omega=omega;
end; if size(imchi,1)>size(imchi,2);
rechi=rechi;
end;
%Here the program rearranges the two vectors so that,
%whichever their initial shape, they become row vectors.
g=size(omega,2);
%Size of the vectors.%
k=0; for j=1:g;
if omega(j)==omega1;
k=j;
end;
end;
%Determination of the anchor point.
rechi=kkrebook(omega,imchi,alpha);
%Application of K-K relations
rechi=rechi+omega1(2*alpha)*omega.(-2*alpha)*(rechi1-rechi(k));
%The subtracted relation upgrades the estimate obtained
%with K-K relations.

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and K.-E. Peiponen, Numerical phase correction method for terahertz timedomain reection spectroscopy, J. Appl. Phys. 96, 41714175 (2004).

Index

absorption 2, 14, 17, 21, 2729, 32, 35,

47, 76, 79, 124
anchor point 44, 47, 90, 92, 93, 95,
102104, 115117, 119, 120, 124,
128, 129, 131
angle of incidence 14, 117, 119,
123125
ATR 121, 122
Attenuated Total Reection see ATR
Beer-Lambert law 1, 27
birefringence 25
Blaschke product 41
Brewster angle 41
Bruggeman 2124, 30, 115, 129
eective medium 23, 24
liquid 115, 129
Cauchy 76
causality 1, 27, 28, 33, 72, 74, 75, 89,
109, 133
Clausius-Mossotti equation 20, 21
conductors 29, 30, 33, 35, 38, 39, 89,
90, 133
convergence 8, 45, 47, 48, 81, 95100,
103
density matrix 9, 18, 79, 87
dielectric function 2, 12, 16, 22, 23,
26, 32, 33, 36, 37, 41, 120, 122124,
127, 128, 131
eective 21, 2325, 30, 125, 126
dispersion relations 3, 2730, 35, 39,
40, 71, 73, 75, 77, 78, 87, 88, 96, 97,
109, 110, 112, 133, 134
ellipsometry 42, 44, 117
error 44, 47, 48, 90, 92, 95, 96, 102, 104,
106, 116, 117, 119, 126128

experimental 96
phase 126128
truncation 104, 106
extinction coecient 35, 43, 44, 117,
118, 120, 121
extrapolation 44, 93
eld
electromagnetic 57, 10, 19
local 11, 19, 20, 30, 31, 133
Fresnels equations 15, 39, 117
Green function 11, 1618, 29, 30, 72,
74, 85
linear 11, 16, 17, 29
nonlinear 72, 74, 85
Hamiltonian 69, 16, 17, 30, 85, 87
harmonic-generation 2, 79, 8390,
9398, 101, 102, 106, 133, 134
processes 83, 84, 90, 133
susceptibility 79, 8390, 9398, 101,
102, 106
holomorphic function 109
K-K relation 2
K-K relations 2, 3, 27, 2931, 3336,
39, 42, 4448, 7173, 7580, 83, 84,
8790, 9298, 101104, 109, 111,
128, 129, 134, 137
Kramers-Kronig Relations see K-K
relations
Kramers-Kronig relations
Multiply Subtractive see MSKK
Singly Subtractive see SSKK
Lagrangian 6, 7
laser 2, 3, 73, 7679, 126, 129

160

Index

linear susceptibility 12, 1618, 20, 25,

2935, 46, 48, 78, 86, 106, 107
eective 25
MATLAB 3, 137
Maximum Entropy Method see MEM
Maxwell Garnett system see MG
MEM 115117, 119121, 124126,
128131, 134
MG 2126, 30, 34, 124, 125, 128
MSKK 47, 48, 72, 83, 90, 91, 104
nanocomposite 23, 128
nanostructure 3, 2127, 30, 31, 33, 46,
135
layered 22, 2426, 30, 46
nonlinear susceptibility 7175, 7779,
92, 96, 101, 102, 104, 106, 109, 110,
115, 117, 128130, 133, 134
degenerate 115, 129
eective 129, 130
holomorphic 109, 128
meromorphic 109, 134
optics 2, 19, 23, 27, 33, 7173, 79, 83,
89, 90, 92, 109, 110, 112, 114, 133,
134
linear 2, 19, 23, 27, 33, 79, 89, 90,
109, 114, 133
nonlinear 7173, 83, 90, 92, 109,
110, 112, 134
oscillator
anharmonic 87, 105, 107
Drude-Lorentz 33, 120
paper 119, 120
phase retrieval 2, 3, 3942, 47,
115117, 124, 128, 134, 135
polarization 5, 6, 913, 16, 19, 20, 29,
30, 41, 77, 84, 85, 117, 122
linear 11, 12, 16
macroscopic 19, 20
microscopic 19
nonlinear 77, 84, 85, 117
pole 2830, 76, 77, 89, 90, 109111,
114, 134
polysilane 94, 96, 97, 99, 101, 102, 115,
128

polythiophene 93, 9598, 100, 101

prism 24, 117, 119, 122124
pump-and-probe 7277, 7981, 89,
104, 109, 133
susceptibility 72, 7477, 79, 80
reectance 2, 15, 23, 3944, 47, 48,
115119, 121124, 127129, 131,
133, 134
reectivity 2, 24, 34, 35, 3942, 46, 48,
109, 115117, 128, 131
refractive index 1, 25, 28, 35, 36, 39,
4144, 47, 48, 117121, 123126
negative 39
residue 110114
resonance 23, 79, 92, 103, 106, 111,
120, 122124, 128
spectroscopy
reectance 39
reection 2, 42, 47, 115, 117
terahertz 3, 126
transmission 1, 2
SPR 122125
squeezing procedure 120
SSKK 47, 90, 92, 101104, 137
sum rule 101
sum rules 13, 27, 31, 3335, 39, 45,
46, 71, 72, 7880, 83, 84, 8790, 93,
98101, 106, 109, 110, 112114,
117, 133, 134
surface plasmon resonance see SPR
TE-polarized light 14, 24, 25, 41, 119
tensor 11, 12, 18, 30, 74, 77, 83, 89
theorem
Scandolo 7376, 83, 84, 110, 133
superconvergence 3134, 36, 45, 78,
80, 88, 90, 133, 134
Titchmarsch 28, 29, 72, 74, 133
TM-polarized light 14, 15, 25, 26, 41,
42, 117, 122
Toeplitz system 116
transform
Fourier 5, 11, 12, 1618, 28, 39, 85,
116, 126
Hilbert 2, 2830, 74, 110, 111

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