Sharif Digital Repository

In this paper the effect of strain and impurity on the quantum conductance of semiconducting carbon nanotubes (CNTs) have been studied by ab-initio calculations. The effect of strain and impurity on the CNT conducting behavior and physical characteristics, like density of states (DOS), band structure, and atomic local density of state (LDOS), is considered and discussed separately and simultaneously. Our results show that the quantum conductance of semiconductor CNTs is increased by compression strain, elongation strain, and replacing nitrogen and boron doping in its structure. The amount of increasing in the conductance depends on the type of strain and impurity. Conductance of CNT can be... 

Operation of solid oxide fuel/electrolysis cells (SOFC/SOEC) at high temperatures (T > 850 °C) is accompanied by degradation phenomena, which severely affect the operational lifetime of the cell. Degradation processes are expected to occur slower at low temperatures. However, significant reduction in electrocatalytic activity of the oxygen electrode, is one of the major challenges in decreasing the operating temperature down to 500 °C-650 °C. Recently, Pr6O11 infiltrated Ce0.9Gd0.1O2 (CGO) based electrodes have been proposed to realize high electrochemical performance at intermediate temperature. In this study, Pr-oxide has been infiltrated into a well performing sub-micro... 

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... 

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... 

In this paper, structural and electrical transport properties of hexagonal, 4H-type, BaRu1-xMnxO3 (x=0-0.3), synthesized by the solid-state reaction method at ambient pressure, have been presented. Electrical transport properties are measured over a temperature range of 10300 K in the magnetic field up to 15 kOe. The low temperature resistivity (10K