High-pressure phase transition and lattice dynamics of rock-salt and FeSi-type phases of MgS

A phase transition of MgS under high pressure is investigated using a first-principles method. It is found from energy-volume calculations that the rock-salt (B1) phase of MgS transforms into a FeSi-type (B28) phase at 143?GPa. The calculated ground-state parameters in the B1 phase are in excellent agreement with available experimental and theoretical data. Ab initio phonon calculations are also performed to investigate the structural behaviour of MgS under high pressure. An unstable transverse acoustic mode and a phase transition from B1 to B28 phase at ~143.7?GPa driven by this soft mode are predicted. The B28 structure of MgS is stable up to 350?GPa according to lattice dynamics calculations.     

Nanoscale inclusions in the phonon glass thermoelectric material Zn4Sb3

We have investigated the thermoelectric material Zn₄Sb₃ using transmission electron microscopy (TEM). Nanoscale inclusions with a diameter of about 10 nm were observed, constituting on the order of 1% by volume of the material. Studies using energy filtered imaging, electron diffraction, and high-angle annular dark-field STEM indicate that the inclusions consist of Zn. These inclusions are expected to scatter the medium and long-wavelength phonons effectively, thus contributing to phonon glass behavior which results in the exceptionally low thermal conductivity for this thermoelectric material.     

Elastic and phonon properties of quaternary Heusler alloys CoFeCrZ (Z = Al,Si, Ga and Ge) from density functional theory

The structural, elastic and phonon properties of the quaternary CoFeCrZ (Z = Al, Si, Ga and Ge) Heusler alloys have been investigated using the generalized gradient approximation method within density functional theory. The ground-state properties, including, lattice constant and bulk modulus are in good agreement with the available theoretical and experimental data. The elastic constants C_ij are computed using the stress–strain technique. The calculated results indicate that CoFeCrZ (Z = Al, Si, Ga and Ge) alloys are ductile materials. Debye temperatures are predicted from calculated elastic constants. The phonon dispersion relations of CoFeCrZ (Z = Al, Si, Ga and Ge) alloys are calculated for the first time using the density functional theory and the direct method with 2 × 2 × 2 supercell.     

Ab-initio study of the structural,electronic, elastic and vibrational properties of HfX (X = Rh,Ru and Tc)

The structural, elastic, electronic and phonon properties of HfX (X = Rh, Ru and Tc) in the caesium-chloride phase have been investigated using the density functional theory within the generalized gradient approximation. The optimized lattice constant (a₀), bulk modulus (B) and the elastic constants (C_ij) are evaluated. The results are in a good agreement with the available experimental and theoretical data in the literature. Electronic band structures and densities of states have been derived for these compounds. The present band structure calculations indicate that the phases of caesium-chloride HfX (X = Rh, Ru and Tc) compounds are metals. Phonon dispersion curves and their corresponding total and projected density of states have been obtained using the direct method. The phonon spectra suggest that these compounds are dynamically stable in the caesium-chloride phase.     

A general solution of elasto-hydrodynamics of two-dimensional quasicrystals

Dynamic problems of quasicrystals are analysed within the framework of continuum mechanics. Phonon excitations yield wave propagation while phason excitations yield atomic diffusion. Phonon fields obey the equations of motion and phason fields obey the diffusion equations. Governing equations of elasto-hydrodynamics of decagonal quasicrystals combine characteristics of the equations of motion and diffusion. A general solution is derived in terms of two introduced auxiliary functions. It provides an easy-to-use approach to solve initial-boundary value problems encountered in elasticity problems for quasicrystals. Explicit expressions for displacements and stresses in the phonon and phason fields can be directly obtained. A derived general solution is also applicable to some planar quasicrystals such as pentagonal quasicrystals with fivefold symmetry.     

Electron-phonon interactions in conducting polymers

The magnetic properties of conducting polymers are investigated within a one-dimensional periodic Anderson model in which effects stemming from electron–lattice intercations are explicitly included. The effective Hamiltonian derived via bosonization exhibits ferromagnetic ground state in the intermediate coupling regime. For these ferromagnetic polymers, the results show that phononic contributions have insignificant effect on ferromagnetism.