Abstract: Using first-principles methods based on density functional theory and pseudopotentials, we have performed a details study of native defects in ZnO. Native point defects are unlikely to be cause of the unintentional n-type conductivity. Oxygen vacancies,
which considered most often been invoked as shallow donors, have high formation energies in n-type ZnO, in edition are a deep donors. Zinc interstitials are shallow donors, with high formation energies in n-type ZnO, and thus unlikely to be responsible on their own for unintentional n-type conductivity under equilibrium conditions, as well as Zn antisites which have higher formation energies than zinc interstitials. Zinc vacancies are deep acceptors with low formation energies for n-type and in which case they will not play role in p-type coductivity of ZnO. Oxygen interstitials are stable in the form of electrically inactive split interstitials as well as deep acceptors at the octahedral interstitial site under n-type conditions. Our results may provide a guide to experimental studies of point defects in ZnO.
Abstract: Theoretical investigations are performed by DFT method of B3LYP/6-31G+(2d,p) and B3LYP/6-311G+(2d,p) basis sets for three carbonyl thiourea compounds, namely N-[(2,6-Diethylphenyl)carbamothioyl]-2,2-diphenylacetamide (Compound I), N-[(3-Ethylphenyl)carbamothioyl]-2,2-diphenylacetamide (Compound II) and 2,2-Diphenyl-N-{[2-(trifluoromethyl)phenyl]carbamothioyl}acetamide (Compound III). Theoretical calculations for bond parameters, harmonic vibration frequencies and isotropic chemical shifts are in good agreement with the experimental results. The calculated molecular vibrations show good correlation values, which are 0.998 and 0.999 with the experimental data. The energy gap for compounds I, II and III calculated at B3LYP/6-31G+(2d,p) basis set are 4.455866117, 4.297495791 and 4.313550514 eV respectively, while for B3LYP/6-311G+(2d,p) basis set the energy gap obtained are 4.453689205 (Compound I), 4.311373603 (Compound II) and 4.315727426 (Compound III) eV.
Abstract: This paper investigates the impact on operating time delay and relay maloperation when 1st,2nd and 3rd order analog antialiasing filters are used in numerical distance protection. RC filter with cut-off frequency 90 Hz is used. Simulations are carried out for different SIR (Source to line Impedance Ratio), load, fault type and fault conditions using SIMULINK, where the voltage and current signals are fed online to the developed numerical distance relay model. Matlab is used for plotting the impedance trajectory. Investigation results shows that, about 75 % of the simulated cases, numerical distance relay operating time is not increased even-though there is a time delay when higher order filters are used. Relay maloperation (selectivity) also reduces (increases) when higher order filters are used in numerical distance protection.
Abstract: In this paper, we present a non-blind technique of
adding the watermark to the Fourier spectral components of audio
signal in a way such that the modified amplitude does not exceed the
maximum amplitude spread (MAS). This MAS is due to individual
Discrete fourier transform (DFT) coefficients in that particular frame,
which is derived from the Energy Spreading function given by
Schroeder. Using this technique one can store double the information
within a given frame length i.e. overriding the watermark on the
host of equal length with least perceptual distortion. The watermark
is uniformly floating on the DFT components of original signal.
This helps in detecting any intentional manipulations done on the
watermarked audio. Also, the scheme is found robust to various signal
processing attacks like presence of multiple watermarks, Additive
white gaussian noise (AWGN) and mp3 compression.
Abstract: Zirconium diamine and triamine complexes can possess biological activities. These complexes were synthesised via the reaction of equimolar quantities of 1,10-phenanthroline {NC3H3(C6H2)NC3H3} (L1) or 4-4-amino phenazone {ONC6H5(NH)CH(NH2} (L2) or diphenyl carbizon {HNNCO(NH)2(C6H5)} (L3) with a Zirconium Salt {ZrOCl2} in a 1:1 ratio to form complexes [{NC3H3(C6H2)NC3H3}ZrOCl2}] [ZrOCl2L1], [{(O2NC6H4(NH)(NH2)}ZrOCl2] [ZrOCl2L2] and [{HNNCO(NH)2(C6H5)ZrOCl2}] [ZrOCl2L3] respectively. They were characterised using Fourier Transform Infrared (FT-IR) and UV-Visible spectroscopy. Also a variable temperature study of these complexes was completed, using UV-Visible spectroscopy to observe electronic transitions under temperature control. Also a DFT study was done on these complexes via the information from FT-IR and UV-Visible spectroscopy.
These complexes were found to show different inhibition to the growth of bacterial strains of Bacillus spp. & Klebsiella spp. & E. coli & Proteus spp. & Pseudomona spp. at different concentrations (0.001, 0.2 and 1M). For better understanding these complexes were examined by using a Density Functional Theory (DFT) calculation.
Abstract: We describe an effective method for image encryption
which employs magnitude and phase manipulation using carrier
images. Although it involves traditional methods like magnitude and
phase encryptions, the novelty of this work lies in deploying the
concept of carrier images for encryption purpose. To this end, a
carrier image is randomly chosen from a set of stored images. One
dimensional (1-D) discrete Fourier transform (DFT) is then carried
out on the original image to be encrypted along with the carrier
image. Row wise spectral addition and scaling is performed between
the magnitude spectra of the original and carrier images by randomly
selecting the rows. Similarly, row wise phase addition and scaling is
performed between the original and carrier images phase spectra by
randomly selecting the rows. The encrypted image obtained by these
two operations is further subjected to one more level of magnitude
and phase manipulation using another randomly chosen carrier image
by 1-D DFT along the columns. The resulting encrypted image is
found to be fully distorted, resulting in increasing the robustness
of the proposed work. Further, applying the reverse process at the
receiver, the decrypted image is found to be distortionless.
Abstract: The use of Inverse Discrete Fourier Transform (IDFT) implemented in the form of Inverse Fourier Transform (IFFT) is one of the standard method of reconstructing Magnetic Resonance Imaging (MRI) from uniformly sampled K-space data. In this tutorial, three of the major problems associated with the use of IFFT in MRI reconstruction are highlighted. The tutorial also gives brief introduction to MRI physics; MRI system from instrumentation point of view; K-space signal and the process of IDFT and IFFT for One and two dimensional (1D and 2D) data.
Abstract: ''Cocktail party problem'' is well known as one of the human auditory abilities. We can recognize the specific sound that we want to listen by this ability even if a lot of undesirable sounds or noises are mixed. Blind source separation (BSS) based on independent component analysis (ICA) is one of the methods by which we can separate only a special signal from their mixed signals with simple hypothesis. In this paper, we propose an online approach for blind source separation using the sliding DFT and the time domain independent component analysis. The proposed method can reduce calculation complexity in comparison with conventional methods, and can be applied to parallel processing by using digital signal processors (DSPs) and so on. We evaluate this method and show its availability.
Abstract: In this paper, four carbazole-based D-D-π-A organic
dyes code as CCT2A, CCT3A, CCT1PA and CCT2PA were reported.
A series of these organic dyes containing identical donor and
acceptor group but different π-system. The effect of replacing of
thiophene by phenyl thiophene as π-system on the physical
properties has been focused. The structural, energetic properties and
absorption spectra were theoretically investigated by means of
Density Functional Theory (DFT) and Time-Dependent Density
Functional Theory (TD-DFT). The results show that nonplanar
conformation due to steric hindrance in donor part (cabazolecarbazole
unit) of dye molecule can prevent unfavorable dye
aggregation. By means of the TD-DFT method, the absorption
spectra were calculated by B3LYP and BHandHLYP to study the
affect of hybrid functional on the excitation energy (Eg). The results
revealed the increasing of thiophene units not only resulted in
decreasing of Eg, but also found the shifting of absorption spectra to
higher wavelength. TD-DFT/BHandHLYP calculated results are
more strongly agreed with the experimental data than B3LYP
functions. Furthermore, the adsorptions of CCT2A and CCT3A on the
TiO2 anatase (101) surface were carried out by mean of the chemical
periodic calculation. The result exhibit the strong adsorption energy.
The calculated results provide our new organic dyes can be
effectively used as dye for Dye Sensitized Solar Cell (DSC).
Abstract: In realizing devices using ZnO, a key challenge is the
production of p-type material. Substitution of oxygen by a group-V
impurity is thought to result in deep acceptor levels, but a candidate
made up from a complex of a group-V impurity (P, As, Sb) on a Zn
site coupled with two vacant Zn sites is widely viewed as a candidate.
We show using density-functional simulations that in contrast to such
a view, complexes involving oxygen interstitials are energetically
more favorable, resulting in group-V impurities coordinated with four,
five or six oxygen atoms.
Abstract: Density functional theory (DFT) calculations were performed to calculate aluminum-27, boron-11, and nitrogen-14 quadrupole coupling constant (CQ) in the representative considered model of (6, 0) boron nitride-aluminum nitride nanotube junction (BN-AlNNT) for the first time. To this aim, 1.3 nm length of BNAlN consisting of 18 Al, 18 B, and 36 N atoms was selected where the end atoms capped by hydrogen atoms. The calculated CQ values for optimized BN-AlNNT system reveal different electrostatic environment in the mentioned system. The calculations were performed using the Gaussian 98 package of program.
Abstract: An alternative approach to the use of Discrete Fourier
Transform (DFT) for Magnetic Resonance Imaging (MRI) reconstruction
is the use of parametric modeling technique. This method
is suitable for problems in which the image can be modeled by
explicit known source functions with a few adjustable parameters.
Despite the success reported in the use of modeling technique as an
alternative MRI reconstruction technique, two important problems
constitutes challenges to the applicability of this method, these are
estimation of Model order and model coefficient determination. In
this paper, five of the suggested method of evaluating the model
order have been evaluated, these are: The Final Prediction Error
(FPE), Akaike Information Criterion (AIC), Residual Variance (RV),
Minimum Description Length (MDL) and Hannan and Quinn (HNQ)
criterion. These criteria were evaluated on MRI data sets based on the
method of Transient Error Reconstruction Algorithm (TERA). The
result for each criterion is compared to result obtained by the use of a
fixed order technique and three measures of similarity were evaluated.
Result obtained shows that the use of MDL gives the highest measure
of similarity to that use by a fixed order technique.
Abstract: We report the electronic structure and optical
properties of NdF3 compound. Our calculations are based on density
functional theory (DFT) using the full potential linearized augmented
plane wave (FPLAPW) method with the inclusion of spin orbit
coupling. We employed the local spin density approximation (LSDA)
and Coulomb-corrected local spin density approximation, known for
treating the highly correlated 4f electrons properly, is able to
reproduce the correct insulating ground state. We find that the
standard LSDA approach is incapable of correctly describing the
electronic properties of such materials since it positions the f-bands
incorrectly resulting in an incorrect metallic ground state. On the
other hand, LSDA + U approximation, known for treating the highly
correlated 4f electrons properly, is able to reproduce the correct
insulating ground state. Interestingly, however, we do not find any
significant differences in the optical properties calculated using
LSDA, and LSDA + U suggesting that the 4f electrons do not play a
decisive role in the optical properties of these compounds. The
reflectivity for NdF3 compound stays low till 7 eV which is
consistent with their large energy gaps. The calculated energy gaps
are in good agreement with experiments. Our calculated reflectivity
compares well with the experimental data and the results are analyzed
in the light of band to band transitions.
Abstract: In this document, we have proposed a robust
conceptual strategy, in order to improve the robustness against the manufacturing defects and thus the reliability of logic CMOS circuits. However, in order to enable the use of future CMOS
technology nodes this strategy combines various types of design:
DFR (Design for Reliability), techniques of tolerance: hardware
redundancy TMR (Triple Modular Redundancy) for hard error
tolerance, the DFT (Design for Testability. The Results on largest ISCAS and ITC benchmark circuits show that our approach improves
considerably the reliability, by reducing the key factors, the area costs and fault tolerance probability.
Abstract: In this project electrical and optical properties of
BaZrO3 have been accomplished through the full-potential
linear augmented plane wave (FP-LAPW) by applying Wein2k
software. In this study band structure, density of state, gap energy,
refractive index and optical conduction have been studied. The results
of calculations show that BaZrO3 is an insulator with an indirect gap
in which 3.2 ev and studied refractive index equal 2.07. These results
are in accordance with the ones obtained in experimental researches.
Abstract: Hearing impairment is the number one chronic
disability affecting many people in the world. Background noise is
particularly damaging to speech intelligibility for people with
hearing loss especially for sensorineural loss patients. Several
investigations on speech intelligibility have demonstrated
sensorineural loss patients need 5-15 dB higher SNR than the normal
hearing subjects. This paper describes Discrete Hartley Transform
Power Normalized Least Mean Square algorithm (DHT-LMS) to
improve the SNR and to reduce the convergence rate of the Least
Means Square (LMS) for sensorineural loss patients. The DHT
transforms n real numbers to n real numbers, and has the convenient
property of being its own inverse. It can be effectively used for noise
cancellation with less convergence time. The simulated result shows
the superior characteristics by improving the SNR at least 9 dB for
input SNR with zero dB and faster convergence rate (eigenvalue ratio
12) compare to time domain method and DFT-LMS.
Abstract: Power Spectral Density (PSD) of quasi-stationary processes can be efficiently estimated using the short time Fourier series (STFT). In this paper, an algorithm has been proposed that computes the PSD of quasi-stationary process efficiently using offline autoregressive model order estimation algorithm, recursive parameter estimation technique and modified sliding window discrete Fourier Transform algorithm. The main difference in this algorithm and STFT is that the sliding window (SW) and window for spectral estimation (WSA) are separately defined. WSA is updated and its PSD is computed only when change in statistics is detected in the SW. The computational complexity of the proposed algorithm is found to be lesser than that for standard STFT technique.
Abstract: High Pressure Raman scattering measurements of KDP:Mn were performed at room temperatures. The X-ray powder diffraction patterns taken at room temperature by Rietveld refinement showed that doped samples of KDP-Mn have the same tetragonal structure of a pure KDP crystal, but with a contraction of the crystalline cell. The behavior of the Raman spectra, in particular the emergence of a new modes at 330 cm-1, indicates that KDP:Mn undergoes a structural phase transition with onset at around 4 GP. First principle density-functional theory (DFT) calculations indicate that tetrahedral rotation with pressure is predominantly around the c crystalline direction. Theoretical results indicates that pressure induced tetrahedral rotations leads to change tetrahedral neighborhood, activating librations/bending modes observed for high pressure phase of KDP:Mn with stronger Raman activity.
Abstract: In Grid computing, a data transfer protocol called
GridFTP has been widely used for efficiently transferring a large volume
of data. Currently, two versions of GridFTP protocols, GridFTP
version 1 (GridFTP v1) and GridFTP version 2 (GridFTP v2), have
been proposed in the GGF. GridFTP v2 supports several advanced
features such as data streaming, dynamic resource allocation, and
checksum transfer, by defining a transfer mode called X-block mode.
However, in the literature, effectiveness of GridFTP v2 has not been
fully investigated. In this paper, we therefore quantitatively evaluate
performance of GridFTP v1 and GridFTP v2 using mathematical
analysis and simulation experiments. We reveal the performance
limitation of GridFTP v1, and quantitatively show effectiveness of
GridFTP v2. Through several numerical examples, we show that by
utilizing the data streaming feature, the average file transfer time of
GridFTP v2 is significantly smaller than that of GridFTP v1.
Abstract: In 1990 [1] the subband-DFT (SB-DFT) technique was proposed. This technique used the Hadamard filters in the decomposition step to split the input sequence into low- and highpass sequences. In the next step, either two DFTs are needed on both bands to compute the full-band DFT or one DFT on one of the two bands to compute an approximate DFT. A combination network with correction factors was to be applied after the DFTs. Another approach was proposed in 1997 [2] for using a special discrete wavelet transform (DWT) to compute the discrete Fourier transform (DFT). In the first step of the algorithm, the input sequence is decomposed in a similar manner to the SB-DFT into two sequences using wavelet decomposition with Haar filters. The second step is to perform DFTs on both bands to obtain the full-band DFT or to obtain a fast approximate DFT by implementing pruning at both input and output sides. In this paper, the wavelet-based DFT (W-DFT) with Haar filters is interpreted as SB-DFT with Hadamard filters. The only difference is in a constant factor in the combination network. This result is very important to complete the analysis of the W-DFT, since all the results concerning the accuracy and approximation errors in the SB-DFT are applicable. An application example in spectral analysis is given for both SB-DFT and W-DFT (with different filters). The adaptive capability of the SB-DFT is included in the W-DFT algorithm to select the band of most energy as the band to be computed. Finally, the W-DFT is extended to the two-dimensional case. An application in image transformation is given using two different types of wavelet filters.