Sharif Digital Repository

Granular composite samples of GdBa2Cu3O 7-δ (Gd123), PrBa2Cu3O 7-δ (Pr123), and Pr0.5Ba0.5Ba 2Cu3O7-δ (PrBa123) have been prepared by the solid state reaction technique. The characterization of samples has been done by SEM and XRD measurements. We have investigated the effect of Pr123 and PrBa123 insulating grains on the superconductor-insulator transition and the normal state resistivity of the (1 - n)Gd123-nPr123 and (1 - m)Gd123-mPrBa123 systems. The dominant diffusion of Pr ions onto the neighboring Gd123 grains in (1 - n)Gd123-nPr123 causes high rate of suppression of superconductivity similar to the chemical-doped GdPr123 system. For (1 - m)Gd123-mPrBal23 system, the suppression rate... 

The electronic structure of high temperature superconductor YBCO is calculated by pseudopotential density functional theory using VASP code for different values of ZO(4). Comparison of the results of equilibrium ZO(4) with other calculation techniques indicates the capability of pseudopotential VASP code in energy band structure calculations for HTSCs. Both charge distribution and band structure calculations indicate the transfer of hole carriers from the CuO chains to the CuU2 planes with the increase of ZO(4). It is resulted that the increase of Cu(1)-0(4) bond lengths causes the creation of holes in the CuO2 planes. The redistribution of charge density confirms the charge transfer... 

The effect of pressure has been studied on structural and electronic properties of LaOFeAs high-T c superconductor by ab initio density functional theory by using pseudopotential Quantum Espresso code. The lattice parameters and ionic positions in the ambient pressure and some high pressure up to 20 GPa have been calculated. The obtained data versus the simple scaling relation for the ionic positions and distances for mechanical pressures have been discussed. The results of band structure and magnetic moment calculations of this compound versus the applied pressure are presented in this paper. The results are compared with the other experimental and computational data in the literature  

The details of the crystal structure of the recently discovered Y 3Ba5Cu8O18+δ (Y358) superconductor have been determined by ab initio density functional theory. Total energy calculation has been performed for three different suggested structures with different oxygen content. The structure with a center of inversion symmetry and the highest oxygen concentration has the lowest total energy. Thus, it is the best choice for the Y358 crystal structure. By investigating the detailed structure, it is seen that this compound is arranged either of YBa2Cu3O7 and YBaCu2O 5 or YBaCu2O5 and BaCuO2 substructural blocks in the c direction. The difference between the total energy of Y358 compound and the... 

Calculations of the frozen phonon for Ag Raman modes of the superconducting Y Ba2 Cu3 O7 and Y Ba2 Cu4 O8 systems have been carried out using the pseudopotential density functional theory in the local density approximation employing the VASP code. The eigenvalues and eigenvectors of the Ag Raman modes for the two systems have been calculated and compared with other experimental and computational studies. Electronic band structure and total density of states have been calculated for all the bare Ag modes for both systems. By calculating the changes in the bands intersecting the Fermi energy by ionic displacements, the ionic dependence of the electronic band structure in each of the Ag Raman... 

Ab initio total energy calculations have been performed for superconducting GdBa2Cu3O7 and insulating PrBa 2Cu3O7 using the full-potential linear augmented plane-wave method in the local density approximation (LDA) and generalized gradient approximation (GGA). The comparison of the calculated unit cell volume and lattice parameters with the experimental data indicates the improvement of these parameters in the GGA relative to LDA. LDA and GGA give the equilibrium unit cell volume about 6% smaller and 1.25% larger than the experimental data, respectively for both systems. Thus frozen phonon calculations have been performed to determine the eigenvalues and eigenvectors of the k=0 Ag modes of... 

We prepared single-phase polycrystalline Gd1-xPrx Ba2Cu3O7-δ samples with x = 0, 0.10, 0.15, and 0.20. The deoxygenation process of these samples was performed by an annealing method. Electrical resistivity measurements revealed depression of the transition temperature with the increase of x and δ. We calculated the hole concentration in the CuO2 plane for different values of x and δ. A linear dependence of transition temperature and hole concentration in the CuO2 plane was found as a function of 2δ + x. It is proposed that a combination of the localization and filling of holes should be considered as the effective mechanisms for the appearance of the Pr anomaly in HTSCs  

Ab initio frozen-phonon calculations have been performed for k = 0 A g Raman modes of two superconducting systems Y123 and Y124. We have used the local density approximation pseudopotential method in our calculations by VASP code. Results have been compared with other computational and experimental data for similar systems. Then we present changes of electronic band structure with the change of ionic positions in each Ag mode for both systems. © 2006 WILEY-VCH Verlag GmbH & Co. KGaA  

The XRD and SEM analyses, electrical resistivity, magnetoresistance, and Hall effect measurements have been performed on single phase polycrystalline Gd1-xPrxBa2Cu3O7-δ samples with x = 0.05, 0.10, and 0.15. The electrical resistivity measurements show a reduction of superconducting transition temperature and an increase of superconducting transition width with increasing x. The magnetoresistance measurements show small changes in the normal state, although large in the superconducting state. The superconducting transition width also increases with the magnetic field at least up to 10 kOe, and it shows a scaling relation with the magnetic field for all of the samples. The derived... 

Electronic structure calculations for two isofamilies, YBa 2Cu3O7 (YBCO) and YSr2Cu 3O7 (YSCO) high Tc cuprates, have been done for ambient and high pressures (-15 GPa