Sharif Digital Repository

Thermal conductivity and phonon transport properties of graphyne nanotubes (GNTs) and conventional carbon nanotubes (CNTs) are studied using nonequilibrium molecular dynamics simulations. The effect of nanotube length on the thermal conductivity and phonon transport transition from a ballistic to a diffusive regime is investigated. It is found that the thermal conductivity is significantly higher for CNTs in comparison to that of GNTs across the entire ballistic-diffusive transport range. Among GNTs, β- and γ-GNTs demonstrated the lowest and highest thermal conductivities, respectively. In addition, ultralow ballistic to diffusive transition length (4.5-7.6 nm) was observed in GNTs, which... 

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... 

In this paper, we perform Self-Consistent Field (SCF) energy calculation of Tetragonal B3N3 in the homogenous pressure range of −30 GPa to +160 GPa. Also, we study mechanical and electronic properties of this compound as a potential candidate for a conventional phonon-mediated superconductor with a high transition temperature. To do this, the volume changes of B3N3, and its bulk modulus, due to applying pressure in the range of −30 GPa to +160 GPa are calculated and analyzed. The calculated Bulk modulus of B3N3 at 230 GPa in the relaxed condition indicates the strength of bonds and its low compressibility. We calculated and analyzed the electronic effective mass in both XM and MA directions... 

The single-photon strong coupling in the deep-resolved sideband of the optomechanical system induces photon blockade (PB) effect. For the PB cavity, an initial mechanical coherent state evolves into superposition of phonon cat states entangled with the cavity Fock states. Measurement of the cavity photon number states produces phonon even and odd cat states. The information leakage effect of two photon states on the fidelity of cat states is calculated, it is shown that for low average phonon number this effect is negligible and decreases by increasing the two photon cavity state. The Lindblad equation is solved numerically to obtain the environmental effects on the fidelity of cat states  

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 study the thermal properties of ultra-narrow silicon nanowires (NW) with diameters from 3 nm to 12 nm. We use the modified valence-force-field method for computation of phononic dispersion and the Boltzmann transport equation for calculation of phonon transport. Phonon dispersion in ultra-narrow 1D structures differs from dispersion in the bulk and dispersion in thicker NWs, which leads to different thermal properties. We show that as the diameter of the NW is reduced the density of long-wavelength phonons per cross section area increases, which increases their relative importance in carrying heat compared with the rest of the phonon spectrum. This effect, together with the fact that... 

We study the effect of confinement on the phonon properties of ultra-narrow silicon nanowires of side sizes of 1 nm to 10 nm. We use the modified valence force field (MVFF) method to compute the phononic dispersion and extract the density of states, the transmission function, the sound velocity, the ballistic thermal conductance and boundary-scattering-limited diffusive thermal conductivity. We find that the phononic dispersion and the ballistic thermal conductance are functions of the geometrical features of the structures, i.e., the transport orientation and confinement dimension. The phonon group velocity and thermal conductance can vary by a factor of two depending on the geometrical... 

Today's standard fabrication processes are just capable of manufacturing slab of photonic and phononic crystals, so an efficient method for analysis of these crystals is indispensable. Plane wave expansion (PWE) as a widely used method in studying photonic and phononic (phoxonic) crystals in full three dimensions is not suitable for slab analysis in its standard form, because of convergence and stability issues. Here, we propose a modification to this method which overcomes these limitations. This improved method can be utilized for calculation of both photonic and phononic modes in phoxonic slabs. While in the standard three-dimensional PWE, Fourier series are used to estimate the field... 

In this paper, a novel coupling technique is developed in continuum–atomistic multi-scale analysis of temperature field problems. In this manner, a new thermostat is introduced based on the single-atom sub-system, where its capability to control the temperature and produce the canonical ensemble is investigated. Moreover, the performance of proposed thermostat is verified by comparing the distribution of velocities to the Maxwell-Boltzmann distribution. The single-atom sub-system thermostat is then incorporated into the concurrent multi-scale model to relate the temperature field between the continuum and atomistic domains with complex lattice thermal fields. In order to illustrate the... 

Phonon detector can be designed by using colloidal silver nanoparticle (Ag NP) in presence of 1-Ethyl-3-methylimidazolium Hexafluorophosphate [EMim][PF6] ionic liquid (IL) via computational technique as the first time for many and high performance biosensors applications. Density functional theory as a quantum chemistry calculation method has been used to get the potential interaction between silver metal and ionic solvent. Molecular dynamics simulation shows that in small sizes of colloidal Ag NP in [EMim][PF6], electrical effect of IL makes one main phonon peak and in big size of colloidal Ag NP, splitting of phonon density occurs with two peaks due to the lower electrical field of IL with... 

Nanoscopic interface deformations between the layers in a superlattice have a great impact on its phononic band-structure. This work aims to study the SH-wave band-structure in one-dimensional (1D) multilayer hypersonic nano-sized phononic crystals with consideration of local deformations at the interfaces of the layers. At this scale, the traditional theory of elasticity is unable to capture the realistic forbidden and permitted frequencies. Thus, in light of surface/interface elastodynamics theory for nanostructures with deformable interfaces, a mixed variational method which accounts for the notion of interface elasticity, deformability, and inertia is introduced in the present work. For... 

It is shown that the asymmetry coupling between two coupled optomechanical cavities leads to special class of PT-symmetric model for optomechanical structure. Under these conditions, Hamiltonian is considered in blue and red sideband regime. In these cases, the asymmetric coupling between two cavities has been transferred such that the asymmetric beam-splitter or squeezing interaction is generated between optical and mechanical modes. Then, the amount of entanglement between the different optical and mechanical modes is calculated. The results define that PT-symmetry can improve the entanglement in special conditions. The proposed system provides good condition to investigate the... 

Excitation and propagation of the surface polaritonic rogue waves and breathers are investigated by proposing a coupler free optical waveguide that consists of a transparent layer, middle negative index metamaterial layer, and bottom layer of the cold four level atomic medium. In this planar optical waveguide, a giant controllable Kerr nonlinearity is achieved by sufficient field concentration and a proper set of intensities and detunings of the driven laser fields. As a result, various kinds of temporal surface polaritonic solitons, rogue waves, and breathers can be propagated in the narrow window for electromagnetically induced transparency. We find that the giant intensity and extreme... 

We study phonon delocalization in disordered media in the presence of nonlinearity. By considering the Fermi-Pasta-Ulam β-model, we show that regardless of whether the initial state of the linear system is localized or not, the final state will be an extended mode after turning on the nonlinear term. We report on the results of an extensive dynamical simulation of a disordered nonlinear system, which show that, independent of the initial mode frequency, in the final state the energy spectrum is excited according to the Kolmogorov spectrum E(ω)∼ω-5/3. Finally, we show that disorder will not cause delocalization of intrinsic localized modes. © 2020 American Physical Society  

The phase formation and the variation of the normal phonon frequencies of high temperature superconductors YBa2Cu3O7-δ and GdBa2Cu3O7-δ upon doping Tb and Ce for Y and Gd, respectively, have been investigated using XRD and Raman spectroscopy measurements. It is found that the increase of doping content causes the formation of impurity phases that can be detected in the XRD and Raman spectra, and results in the suppression of superconductivity. Moreover, analysis of the Raman peaks reveals that substitutions of Tb and Ce for Y and Gd in the parent structure are restricted to low concentrations in favor of impurity island formation. © 2008  

Ab initio frozen-phonon calculations have been performed for k = 0 A g Raman modes of superconducting GdBa2Cu3O 7 and insulating PrBa2Cu3O7. We have used the generalized gradient approximation full-potential linear augmented plane-wave method in our calculations by Wien2k code. Results have been compared with other computational and experimental data for similar systems. © 2006 WILEY-VCH Verlag GmbH & Co. KGaA