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38 records · Page 3

Thermoelectric properties of strongly correlated compounds AnPd3 (An = Pu, Np)

We present, for the first time, the thermoelectric properties of NpPd3 and PuPd3 compounds. We show that the Seebeck coefficient of these materials is enhanced and its magnitude and temperature dependence are characteristic of dense Kondo systems in which 5f -states are present in the vicinity of the Fermi level. The electrical resistivity also shows characteristic behavior of Kondo lattices in these materials. For cubic NpPd3 a sharp transition in electrical resistivity and thermopower together with a change of sign of S (T) at the Néel temperature, indicate a first order nature of the magnetic transition. This transition is probably accompanied by a large Fermi-surface reconstruction. Further studies, however, are required to better understand the electronic structure of cubic NpPd3 and other AnPd3 phases. We have also estimated power factor (S^2/rho) of the samples studied. We find out that it is relatively high although much smaller than observed in rare-earth-based REPd3 phases, especially CePd3.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

PyProcar: A Python library for electronic structure pre/post-processing

The PyProcar Python package plots the band structure and the Fermi surface as a function of site and/or s,p,d,f - projected wavefunctions obtained for each k-point in the Brillouin zone and band in an electronic structure calculation. This can be performed on top of any electronic structure code, as long as the band and projection information is written in the PROCAR format, as done by the VASP and ABINIT codes. PyProcar can be easily modified to read other formats as well. This package is particularly suitable for understanding atomic effects into the band structure, Fermi surface, spin texture, etc. PyProcar can be conveniently used in a command line mode, where each one of the parameters define a plot property. In the case of Fermi surfaces, the package is able to plot the surface with colors depending on other properties such as the electron velocity or spin projection. Furthermore, the mesh used to calculate the property does not need to be the same as the one used to obtain the Fermi surface. A file with a specific property evaluated for each k-point in a k-mesh and for each band can be used to project other properties such as electron–phonon mean path, Fermi velocity, electron effective mass, etc. Another existing feature refers to the band unfolding of supercell calculations into predefined unit cells.

97 MATHEMATICS AND COMPUTING↗