ABSTRACT
The article contains computational data of electronic structure and crystal stability of two sigma-phases, namely Fe-Cr-Co and Fe-Cr-Ni, using the Korringa-Kohn-Rostoker method (KKR) for electronic band structure calculations. Total energy values, ET , calculated for the number of ordered unit cells with various atomic concentrations and sublattice occupancies are reported. In parallel, obtained data are modelled assuming polynomial dependence of the ET -values versus sublattice occupancies. For more details, please see the article "Site occupancies in sigma-phase Fe-Cr-X (X=Co, Ni) alloys: Calculations versus experiment" (J. Cieslak, J. Tobola, S.M. Dubiel, 2016) [1].
ABSTRACT
The ability of some materials with a perfectly ordered crystal structure to mimic the heat conduction of amorphous solids is a remarkable physical property that finds applications in numerous areas of materials science, for example, in the search for more efficient thermoelectric materials that enable to directly convert heat into electricity. Here, we unveil the mechanism in which glass-like thermal conductivity emerges in tetrahedrites, a family of natural minerals extensively studied in geology and, more recently, in thermoelectricity. By investigating the lattice dynamics of two tetrahedrites of very close compositions (Cu12Sb2Te2S13 and Cu10Te4S13) but with opposite glasslike and crystal thermal transport by means of powder and single-crystal inelastic neutron scattering, we demonstrate that the former originates from the peculiar chemical environment of the copper atoms giving rise to a strongly anharmonic excess of vibrational states.
ABSTRACT
Density functional theory was used to study structural and dynamical changes related to the magnetostructural phase transition in MnAs. The soft mode inducing the transition from the high-symmetry hexagonal to the low-symmetry orthorhombic phase was revealed. A giant coupling between the soft mode and magnetic moments was found and its crucial role in the magnetostructural transition was established. The estimated phonon contribution to the total entropy change has the opposite sign to the magnetic entropy change.
ABSTRACT
The electronic structure of a σ-FeCr compound in a paramagnetic state was calculated for the first time in terms of isomer shifts and quadrupole splittings. The former were calculated using the charge self-consistent Korringa-Kohn-Rostoker (KKR) Green's function technique, while the latter were estimated from an extended point charge model. The calculated quantities combined with recently measured site occupancies were successfully used to analyze a Mössbauer spectrum recorded at room temperature using only five fitting parameters namely background, total intensity, linewidth, IS0 (necessary to adjust the refined spectrum to the used Mössbauer source) and the QS proportionality factor. Theoretically determined changes of the isomer shift for the σ-FeCr sample were found to be in line with the corresponding ones measured on a α-FeCr sample.
ABSTRACT
Temperature dependences of the magnetic susceptibility, specific heat, and electrical resistivity have been measured for the Mo(3)Sb(7) compound in the 0.6-350 K range. This compound exhibits bulk superconductivity occurring at 2.25 K and follows the Kadowaki-Woods relation, A/gamma(2)=1.0 x 10(-5) microOmega x cm(K x mol/mJ)(2), as a heavy-fermion system does. We show, from experimental evidence and theoretical argument, that Mo(3)Sb(7) can be classified as a coexistent superconductor-spin fluctuation system. The McMillan equation including paramagnon effects was found to give an accurate estimation of the transition temperature.
