Sharif Digital Repository

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  

Electronic and phonon structures of the BaFe2As2 superconductor in the magnetic-orthorhombic phase have been investigated by the ab-initio density functional theory using the pseudopotential Quantum Espresso code. Density of state and electronic band structure for this phase has been studied, but phonon dispersion has been obtained only for the nonmagnetic-orthorhombic phase. Electronic band structure and density of states are in good agreement with other calculations in the literature. The electronic state near the Fermi energy are essentially made from Fe3d and As4p orbital that indicate in-plane conductivity in FeAs layers in this system. Comparing calculated phonon dispersions with... 

Single crystals of Ba 1-x K x BiO 3 compound for different values of x (0 x 0.6) from insulator to superconducting region have been grown by electrochemical method. The crystals have been characterized by powder X-ray diffraction and Laue X-ray to determine the crystal structure, phases and potassium concentration. The phonon dispersion of the crystals in (100) direction has been investigated by high-resolution inelastic X-ray scattering. The phonon dispersion for low energy region is almost similar for all crystals measured in this study, while the higher energy modes shift to higher energy by increasing the potassium concentration. Anomalous softening of highest energy phonon has been... 

We report the results of the electronic structure calculation of a newly discovered member of the YBCO high-T c family, i.e., Y 3Ba 5Cu 8O 18 (Y358) with T c>100, based on the full-potential linearized augmented plane waves method (FP-LAPW) of density functional theory in the generalized gradient approximation (GGA). The evolution of the number of hole carriers in different sites of the CuO 2 planes and CuO chains has been investigated in comparison with the other YBCO family members, i.e., Y123, Pr123, Y124, and Y247. The results suggest that pumping hole carriers out of the chains toward the planes enhances the transition temperature. The band structure calculations have been performed for...