Sharif Digital Repository

We have investigated the role of electron-electron correlation in SrRuO 3 and CaRuO 3 bulk structures. At first, the DOS of SrRuO 3 and CaRuO 3 is obtained using the full potential linearized augmented plane wave method by LSDA. We have then calculated the electronic structure, dielectric function, self-energy, and spectral function for the bulk SrRuO 3 and CaRuO 3 by GWA. The shifting of the Ru t 2g orbitals, broadening in Ru valance bands, and also the enhancement in exchange splitting shows better agreement between the GWA many-body correction with the bulk experimental results. But, in spite of the many-body correction, the GWA results is not completely consistent with the PES... 

We have investigated the electronic structure of Sr(Ca)Ru1-xCrxO3 using the full potential linearized augmented plane wave method by different approximation such as LSDA and LSDA+U. The LSDA calculation suggest that Cr4+-Ru4+ hybridization is responsible for the high Curie temperature TC in SrRu1-xCrxO3, but it cannot completely describe its physical behavior. Our LSDA+U DOS results for SrRu1-xCrxO3 clearly establishes renormalization of the intra-atomic exchange strength at the Ru sites, arising from the Cr-Ru hybridization. The antiferromagnetic coupling of Cr3+ with Ru4+,5+ lattice increases the screening, which is consistent with the low magnetic moment of the Ru ions. The more distorted... 

Local density approximation (LDA) and Green function effective Coulomb (GW) calculations are performed to investigate the effect of electronic correlations on the electronic properties of both graphene and graphane. The size of band gap in graphane increases from 3.7 eV in LDA to 4.9 eV in GW approximation. By calculating maximally localized Wannier wave functions, we evaluate the necessary integrals to get the Hubbard U and the exchange J interaction from first principles for both graphene and graphane. Our ab-initio estimates indicate that in the case of graphene, in addition to the hopping amplitude t ∼ 2.8 eV giving rise to the Dirac nature of low lying excitations, the Hubbard U value... 

We have calculated the electronic structure of SrRu1-xMn xO3 using the full potential linearized augmented plane wave method by LSDA and LSDAU. The antiparallel alignment between the Mn and Ru ions are consistent with the competition between ferromagnetism and antiferromagnetism in the low Mn-doped polycrystalline samples. This is in contrast to the appearance of quantum critical point and FM and AFM transitions in the single crystal measurement. Our results show that the discrepancy between different experimental phase diagrams is related to the conditions of sample preparation and also the difference between the degree of magnetic interactions between the Mn and Ru moments. The DOS and the... 

We have studied the effect of negative chemical pressure in the RuGd 1.5(Ce 0.5-xPr x)Sr 2Cu 2O 10-δ with Pr content of 0.0 ≤ x ≤ 0.2. This is also investigated using the bond length results obtained from the Rietveld refinement analysis. The c parameter and cell volume increase with x for 0.0 ≤ x ≤ 0.15. The width of the resistivity transition also increases with Pr concentration, indicating higher inhomogeneity and oxygen deficiency. The difference in the ionic valences of Pr 3+,4+ and Ce 4+ causing different hole doping, the difference in the ionic radii, and oxygen stoichiometry affect the superconducting transition. The magnetoresistance shows a cusp around 135 K which lies between the... 

We have compared the electrical and magnetic properties of Ru(Gd 1.5-x Pr x )Ce 0.5Sr 2Cu 2O 10-δ (Pr/Gd samples) with x = 0.0, 0.01, 0.03, 0.033, 0.035, 0.04, 0.05, 0.06, 0.1 and RuGd 1.5(Ce 0.5-x Pr x ) Sr 2 Cu 2O 10-δ (Pr/Ce samples) with x = 0.0, 0.01, 0.03, 0.05, 0.08, 0.1, 0.15, 0.2 prepared by the standard solid-state reaction technique. We obtained the XRD patterns for different samples with various x. The lattice parameters versus x for different substitutions have been obtained from Rietveld analysis. To determine how the magnetic and superconducting properties of these layered cuprate systems can be affected by Pr substitution, the resistivity, and magnetoresistivity, with H ext... 

We have studied the electrical and magnetic properties of RuGd 2-xCexSr2Cu2O10-δ (Ru-1222) with content of Ce = 0.0, 0.1, 0.2, 0.3, 0.4, 0.5, prepared by the standard solid-state reaction technique. To determine how the magnetic and superconducting properties of this layered cuprate system can be affected by Ce substitution, the resistivity and magnetoresistivity have been measured at various temperatures. Resistivity curves reveal the presence of four regions for various contents of x. In high temperatures, system is paramagnetic. Magnetic transition from paramagnetic state to antiferromagnetic state occurs at 140 K for x = 0, which varies very slowly with increasing Ce substitution for Gd.... 

In this paper application of Functionally Graded Materials (FGMs) in suspension bridge structures for the purpose of vertical vibration improvement is investigated. Functionally graded materials are inhomogeneous composites, which are usually made from a mixture of metal and ceramic. Initially the classical equation of motion is modified based on the FGM model and natural frequencies of structure are extracted by Galerkin method. The material properties of structure vary continuously in the longitude direction according to power law form. In this regard, combination of materials is structured in such a way that the desired frequencies of the bridge are achieved by designing the proper power... 

Theoretical study of NH3(H2O) n=0,1,2,3 adsorption on (8, 0) carbon nanotube was performed at the X3LYP/6-31G* level of density functional theory (DFT). The tube-NH3 interaction was discussed in the terms of binding energy (EB), coupling energy (EC), charge density, molecular orbitals, and dipole moments. The results reveal that addition of water molecules to tube-NH3 system increases the interaction between tube and ammonia molecule  

In this study, the essential oil of aerial parts species of a plant called Spearmint was extracted by CO 2 to optimize the results of the supercritical extraction process. In order to achieve maximum total yield extraction and SF-CO 2 concentration, tests were done in a laboratorial pilot considering the Taguchi method under following condition: pressure. 90,100,140,170 bar, temperature. of 35, 40, 45, 50 °C, mean particles size: 250,500,710,1000 μm, flow rate 1,3,5,8 ml/s and dynamic time 30,50,90,120 min. The optimizing conditions for SCE and SF-CO 2 concentration are: 90 bar, 45 °C, 500 μm, 5 ml/s, 120 min and 90 bar, 35 °C, 250 μm, 1 ml/s, 30 min. SCE total yield and CO 2 concentration... 

In this paper, using the continuum approximation together with Lennard-Jones potential, a new semi-analytical expression is given to evaluate the van der Waals interaction between two single-walled carbon nanotubes. Based on this expression, two new formulations are also proposed to model multi-walled carbon nanotubes. In the first one, the interactions between each pair of shells from the inner and outer tubes are summed up over all of the pairs, whereas in the second formulation, a set of correction factors are applied to convert the results of double-walled carbon nanotubes to the correlated multi-walled ones. With respect to the present formulations, extensive studies on the variations... 

In recent years, a growing interest in investigation of new energies has been observed. Pressure-retarded osmosis (PRO) could be a feasible source of renewable energy. This study aims to present a model based on the present technology of PRO power plant components for design and economic evaluation of a PRO power plant, and to investigate case studies in order to demonstrate how each main component of a PRO power plant affects the economic evaluation. Therefore, all the mechanisms including intake and outfall systems, pre-treatment system, membrane system, and transportation and generation systems are explicated and meant to present the capability of the model to design the PRO power plant.... 

In recent years, a growing interest in investigation of new energies has been observed. Pressure-retarded osmosis (PRO) could be a feasible source of renewable energy. This study aims to present a model based on the present technology of PRO power plant components for design and economic evaluation of a PRO power plant, and to investigate case studies in order to demonstrate how each main component of a PRO power plant affects the economic evaluation. Therefore, all the mechanisms including intake and outfall systems, pre-treatment system, membrane system, and transportation and generation systems are explicated and meant to present the capability of the model to design the PRO power plant....