Renormalized spectrum of quasiparticle in limited number of states, strongly interacting with two-mode polarization phonons at T=0 K

Within unitary transformed Hamiltonian of Fröhlich type, using the Green's functions method, exact renormalized energy spectrum of quasiparticle strongly interacting with two-mode polarization phonons is obtained at T=0 K in a model of the system with limited number of its initial states. Exact analytical expressions for the average number of phonons in ground state and in all satellite states of the system are presented. Their dependences on a magnitude of interaction between quasiparticle and both phonon modes are analyzed.

An ab initio study of structural, elastic and electronic properties of hexagonal MAuGe (M = Lu, Sc) compounds

In this paper, we performed a detailed theoretical study of structural, elastic and electronic properties of two germanides LuAuGe and ScAuGe by means of first-principles calculations using the pseudopotential plane-wave method within the generalized gradient approximation. The crystal lattice parameters and the internal coordinates are in good agreement with the existing experimental and theoretical reports, which proves the reliability of the applied theoretical method. The hydrostatic pressure effect on the structural parameters is shown. The monocrystalline elastic constants were calculated using the stress-strain technique. The calculated elastic constants of the MAuGe (M = Lu, Sc) compounds meet the mechanical stability criteria for hexagonal crystals and these constants were used to analyze the elastic anisotropy of the MAuGe compounds through three different indices. Polycrystalline isotropic elastic moduli, namely bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and the related properties are also estimated using Voigt-Reuss-Hill approximations. Finally, we studied the electronic properties of the considered compounds by calculating their band structures, their densities of states and their electron density distributions.

Atomistic modelling of frictional anisotropy of palladium nanoparticles on graphene

This article is a continuation of our previous studies of the frictional anisotropy of metal nanoparticles on the surface of a graphene substrate for other temperature conditions. The friction force acting on palladium nanoparticles on a graphene sheet in various lateral directions is investigated using classical molecular dynamics modelling. Anisotropy is studied at high sliding speeds of nanoparticles consisting of 10000 atoms on the surface of graphene. The effect of incommensurability and short-range order of the contact surfaces of nanoparticles, as well as the graphene deformation lead to the absence of an expressed angular dependence of the friction force.

First principle study of structural, elastic, electronic and optical properties of Pb0.5Sn0.5TiO3 and Pb0.5Sn0.5Ti0.5(Zr0.5)O3

The structural, electronic, elastic and optical properties of tetragonal (P4mm) phase of Pb0.5Sn0.5TiO3 (PSTO) and Pb0.5Sn0.5Ti0.5(Zr0.5)O3 (PSTZO) are examined by first-principles calculations based on the density functional theory (DFT) using the pseudo-potential plane wave (PP-PW) scheme in the frame of generalized gradient approximation (GGA). We have calculated the ground state properties such as equlibrium lattice constants, volume, bulk modulus and its pressure derivative. From elastic constants, mechanical parameters such as anisotropy factor, elastic modulus and Poisson's ratio are obtained from the Voigt-Reuss-Hill average approximation. Rather than their averages, the directional dependence of elastic modulus, and Poisson's ratio are modelled and visualized in the light of the elastic properties of both systems. In addition, some novel results, such as Debye temperatures, and sound velocities are obtained. Moreover, we have presented the results of the electronic band structure, densities of states and charge densities. These results were in favourable agreement with the existing theoretical data. The optical dielectric function and energy loss spectrum of both systems are also computed. Born effective charge (BEC) of each atoms for both systems is computed from functional perturbation theory (DFPT). Finally, the spontaneous polarization is also determined from modern theory of polarization to be 0.8662 C/m2 (PSTO) and 1.0824 C/m2 (PSTZO).

Anisotropic Heisenberg model for the mixed spin-3/2 and spin-1/2 under random crystal field

Thermodynamic properties of the mixed spin-3/2 and spin-1/2 Heisenberg model are examined within the Oguchi approximation in the presence of a random crystal-field (RCF). The RCF is either introduced with probability p or turned off with probability 1-p randomly. The thermal variations of the global magnetization and free energy of the system are investigated to construct the phase diagrams for the classical, quantum and anisotropic cases. Different results revealed that no qualitative changes exist between them. Quantum effects are found to be present and abundant in the quantum model in the negative D -range. This phenomenon has a strong decreasing effect on the critical temperature which becomes much lower than in the classical case. In the presence of an external field, it was observed that coercivity and remanence decrease in a wide range of the absolute temperature.

Electronic properties of bilayer sheets forming moiré patterns

In this article, we report the electronic band structures of hexagonal bilayer systems, specifically, rotated graphene-graphene and boron nitride-boron nitride bilayers, by introducing an angle between the layers and forming new periodic structures, known as moiré patterns. Using a semi-empirical tight-binding approach with a parametrized hopping parameter between the layers, using one orbital per-site approximation, and taking into account nearest-neighbor interactions only, we found he electronic dispersion relations to be around K points in a low energy approximation. Our results show that graphene bilayers exhibit zero band gap for all angles tested in this work. In boron nitride bilayers, the results reveal a tunable bandgap that satisfies the prediction of the bandgap found in one-dimensional diatomic systems presented in the literature.

Prediction of electronic and half metallic properties of Mn2YSn (Y = Mo, Nb, Zr) Heusler alloys

We investigate the structural, electronic and magnetic properties of the full Heusler compounds Mn2YSn (Y = Mo, Nb, Zr) by first- principles density functional theory using the generalized gradient approximation. It is found that the calculated lattice constants are in good agreement with the theoretical values. We observe that the Cu2MnAl-type structure is more stable than the Hg2CuTi type. The calculated total magnetic moments of Mn2NbSn and Mn2ZrSn are 1 μB and 2 μB at the equilibrium lattice constant of 6.18 Å and 6.31 Å, respectively, for the Cu2MnAl-type structure. Mn2MoSn have a metallic character in both Hg2CuTi and Cu2MnAl type structures. The total spin magnetic moment obeys the Slater-Pauling rule. Half-metal exhibits 100% spin polarization at the Fermi level. Thus, these alloys are promising magnetic candidates in spintronic devices.

Determination of paramagnetic and ferromagnetic phases of an Ising model on a third-order Cayley tree

In this present paper, the recurrence equations of an Ising model with three coupling constants on a third-order Cayley tree are obtained. Paramagnetic and ferromagnetic phases associated with the Ising model are characterized. Types of phases and partition functions corresponding to the model are rigorously studied. Exact solutions of the mentioned model are compared with the numerical results given in Ganikhodjaev et al. [J. Concr. Appl. Math., 2011, 9, No. 1, 26-34].

Orientational instability of the director in a nematic cell caused by electro-induced anchoring modification

We theoretically investigate the threshold for the director reorientation from the homeotropic state to the hybrid homeotropic-planar state and vice versa in a cell filled with a flexoelectric nematic liquid crystal (NLC) subjected to an electric field. The liquid crystal is doped by a CTAB-like substance, a part of molecules of which dissociates into positive and negative ions. The anchoring on one of the cell surfaces is assumed to be strong and homeotropic, while the other surface can adsorb positive ions which play the role of an orienting surfactant for NLC molecules on this surface. At certain voltages, the orientational transitions in the bulk of the NLC are possible due to the changing conditions for the director on the adsorbing surface. We calculate respective threshold voltages as functions of anchoring parameters. The existence of the critical values of these parameters, beyond which the orientational transitions do not take place, is established.