Ab-initioinvestigation on the electronic and thermoelectric properties of new half-Heusler compounds KBiX(X= Ba and Sr).

Electronic structures and thermoelectric (TE) properties of KBiBa and KBiSr half-Heusler compounds are investigated by using the combined framework of first-principles and semi-classical Boltzmann transport theory. Elastic and phonon properties calculations reveal that these compounds are mechanically and dynamically stable. Band structures calculations, using the Tran and Blaha modified Becke-Johnson potential including spin-orbit coupling, show that KBiBa and KBiSr compounds are semiconductors with an indirect bandgap of 0.88 and 0.95 eV respectively. Performing calculations on lattice thermal conductivity, deformation potential, effective mass of charge carriers and their relaxation times allow us to deduce the dependence of the figure of merit ZT on doping concentration and temperature. At 1200 K, KBiBa and KBiSr compounds exhibit a ZT peak value of 2.68 and 1.56 at optimizedn-doping values of 2.2 × 1019and 1.7 × 1019 cm-3, respectively. Considering high ZT values, KBiBa and KBiSr are considered to be ideal TE candidates at high temperature.

In-plane magnetic anisotropy and temperature dependence of switching field in (Ga, Mn) as ferromagnetic semiconductors.

We explore the magnetic anisotropy of GaMnAs ferromagnetic semiconductor by Planar Hall Effect (PHE) measurements. Using low magnitude of applied magnetic field (i.e., when the magnitude H is smaller than both cubic Hc and uniaxial Hu anisotropy field), we have observed various shapes of applied magnetic field direction dependence of Planar Hall Resistance (PHR). In particular, in two regions of temperature. At T < Tc/2, the "square-shape" signal and at T > Tc/2 the "zigzag-shape" signal of PHR. They reflect different magnetic anisotropy and provide information about magnetization reversal process in GaMnAs ferromagnetic semiconductor. The theoretical model calculation of PHR based on the free energy density reproduces well the experimental data. We report also the temperature dependence of anisotropy constants and magnetization orientations. The transition of easy axis from biaxial to uniaxiale axes has been observed and confirmed by SQUID measurements.

Experimental determination of the phonon density of states in filled skutterudites: evidence for a localized mode of the filling atom.

The generalized density of states of LaFe4Sb12 and CeFe4Sb12 has been determined by inelastic neutron scattering and its main features are found to be in agreement with recently published calculations (J. L. Feldman, D. L. Singh, C. Kendziora, D. Mandrus and B. C. Sales, Phys. Rev. B, 2003, 68, 094301). In both compounds a localized vibrational contribution appears superposed on the low-energy Debye response. The distinct inelastic response of La in LaFe4Sb12 is obtained by subtraction of the data for the Ce filled compound and it shows even more clearly the resolution limited peak at 7 meV, attributed to the localized mode of La-atoms.

Calcium rubidium nitrate: mode-coupling beta scaling without factorization.

The fast dynamics of viscous calcium rubidium nitrate is investigated by depolarized light scattering, neutron scattering, and dielectric loss. Fast beta relaxation evolves as in calcium potassium nitrate. The dynamic susceptibilities can be described by the asymptotic scaling law of mode-coupling theory with a shape parameter lambda=0.79; the temperature dependence of the amplitudes extrapolates to T(c) approximately equal 378 K. However, the frequencies of the minima of the three different spectroscopies never coincide, in conflict with the factorization prediction, indicating that the true asymptotic regime is unreachable.