First-principle calculations of structural,electronic, optical,elastic and thermal properties of $$\hbox {MgXAs}_{2}$$ ($$\hbox {X}=\hbox {Si}, \hbox {Ge}$$X=Si,Ge) compounds

First-principle calculations on the structural, electronic, optical, elastic and thermal properties of the chalcopyrite \(\hbox {MgXAs}_{2}\) (\(\hbox {X}=\hbox {Si}, \hbox {Ge}\)) have been performed within the density functional theory (DFT) using the full-potential linearized augmented plane wave (FP-LAPW) method. The obtained equilibrium structural parameters are in good agreement with the available experimental data and theoretical results. The calculated band structures reveal a direct energy band gap for the interested compounds. The predicted band gaps using the modified Becke–Johnson (mBJ) exchange approximation are in fairly good agreement with the experimental data. The optical constants such as the dielectric function, refractive index, and the extinction coefficient are calculated and analysed. The independent elastic parameters namely, \(C_{11}\), \(C_{12}\), \(C_{13}\), \(C_{33}\), \(C_{44}\) and \(C_{66 }\) are evaluated. The effects of temperature and pressure on some macroscopic properties of \(\hbox {MgSiAs}_{2}\) and \(\hbox {MgGeAs}_{2}\) are predicted using the quasiharmonic Debye model in which the lattice vibrations are taken into account.     

A new fractional derivative involving the normalized sinc function without singular kernel

In this paper, a new fractional derivative involving the normalized sinc function without singular kernel is proposed. The Laplace transform is used to find the analytical solution of the anomalous heat-diffusion problems. The comparative results between classical and fractional-order operators are presented. The results are significant in the analysis of one-dimensional anomalous heat-transfer problems.     

Polarization of plane wave propagating inside elastic hexagonal system solids

Based on the reported physical parameters for hexagonal system solids,we have calculated the effects of anisotropy on polarization of plane P-wave propagation.Herein we report the results of calculations and the newly observed physical phenomena.It is found that,for a given propagation,if the polarization is parallel to the wave vector,so also to the Poynting vector.In such a case,the phase velocity is identical to the energy velocity;the quasi P-wave degenerates to a pure P-wave along the propagation.It is also noted that if the polarization is parallel to the Poynting vector but not to the wave vector,the propagating wave cannot be a pure P-wave.Furthermore,the polarization in a quasi P-wave may deviate from the wave vector for more than 45°,but the deviation from the Poynting vector is always less than 45°.The energy velocity of a quasi SV-wave can be larger than that of the quasi P-wave in some propagation directions,even though the phase velocity of a quasi SV-wave may never be larger than either the phase velocity or energy velocity of the quasi P-wave.Finally,in case of parameters ε=0 and δ*≠0,the polarization of a quasi P-wave has an observed symmetry at a 45°phase angle.The anisotropy of a hexagonal system solid determines if a pure P-wave can be created and what the propagation direction is for a plane wave propagating inside such a hexagonal system solid.     

Blocking probability analysis of pruned optical banyan networks on vertical stacking scheme with extra banyan planes

Vertically stacked pruned optical banyan networks with extra planes (in short, EP-VSOB networks) have lower switch count and optimal time complexity (O(log₂ N)) for routing N input requests. However, blocking probability is relatively higher than that of a VSOB networks using regular banyan planes. In the EP-VSOB architecture, the number of pruned planes has always been considered as , and a few extra planes (regular banyan) have been added with these pruned planes. In this paper we present the results of blocking analysis of a more generalized architecture in which the number of pruned planes can be 2^x, where x ? 0 in addition to the variable extra planes. This generalization helps us make a compromise between different constraints and performance metrics. Our simulation results show that for some given performance requirements (e.g. cost, speed or blocking probability) we can choose a network that has lower switch count compared to -plane pruned crosstalk-free optical banyan networks. For example, to ensure blocking probability <0.02, previously we would chose a pruned network of 32 pruned planes and 1 extra planes (a regular banyan); however, our simulations results show that a network of 16 pruned planes and 2 extra planes is enough to ensure the same performance. It is notable that, the hardware cost decreases by 28.65% in this new combination of pruned and extra planes. We believe our results will provide more flexibility in choosing a particular EP-VSOB network satisfying given requirements.     

Valence fluctuation in Ce2Co3Ge5 and crystal field effect in Pr2Co3Ge5

Polycrystalline samples of ternary rare-earth germanides R₂Co₃Ge₅ (R=La, Ce and Pr) have been prepared and investigated by means of magnetic susceptibility, isothermal magnetization, electrical resistivity and specific heat measurements. All these compounds crystallize in orthorhombic U₂Co₃Si₅ structure (space group Ibam). No evidence of magnetic or superconducting transition is observed in any of these compounds down to 2 K. The unit cell volume of Ce₂Co₃Ge₅ deviates from the expected lanthanide contraction, indicating non trivalent state of Ce ions in this compound. The reduced value of effective moment (μ_eff≈0.95 μ_B) compared to that expected for trivalent Ce ions further supports valence-fluctuating nature of Ce in Ce₂Co₃Ge₅. The observed temperature dependence of magnetic susceptibility is consistent with the ionic interconfiguration fluctuation (ICF) model. Although no sharp anomaly due to a phase transition is seen, a broad Schottky-type anomaly is observed in the magnetic part of specific heat of Pr₂Co₃Ge₅. An analysis of C_mag data suggests a singlet ground state in Pr₂Co₃Ge₅ separated from the singlet first excited state by 22 K and a doublet second excited state at 73 K.     

Ideal Mixture Approximation of Cluster Size Distributions at Low Density

We consider an interacting particle system in continuous configuration space. The pair interaction has an attractive part. We show that, at low density, the system behaves approximately like an ideal mixture of clusters (droplets): we prove rigorous bounds (a) for the constrained free energy associated with a given cluster size distribution, considered as an order parameter, (b) for the free energy, obtained by minimising over the order parameter, and (c) for the minimising cluster size distributions. It is known that, under suitable assumptions, the ideal mixture has a transition from a gas phase to a condensed phase as the density is varied; our bounds hold both in the gas phase and in the coexistence region of the ideal mixture. The present paper improves our earlier results by taking into account the mixing entropy.