Regensburg 2016 – wissenschaftliches Programm
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SYES: Symposium Frontiers of Electronic Structure Theory: Focus on Topology and Transport
SYES 2: Frontiers of Electronic Structure Theory: Focus on Topology and Transport
SYES 2.6: Vortrag
Montag, 7. März 2016, 17:15–17:30, H51
Calculations of temperature dependent resistivity for transition metals from the first principles — •David Wagenknecht1,2, Ilja Turek1,2, and Karel Carva1 — 1Department of Condensed Matter Physics, Faculty of Mathematics and Physics, Charles University in Prague; Ke Karlovu 3, 12116 Prague 2, Czech Republic — 2Institute of Physics of Materials, Academy of Sciences of the Czech Republic; Žižkova 22, 61662 Brno, Czech Republic
The temperature dependence of electrical resistivity is studied from the first principles. Properties of late transition metals have been calculated using the linear muffin-tin orbital (LMTO) method with the coherent potential approximation (CPA). The influence of non-zero temperature has been described by a frozen lattice disorder – atoms were moved from the positions on an ideal lattice and different temperatures are then given by the magnitudes of the random displacement vectors. Dependence of the physical quantities on the parameters of the displacements (like random and non-random directions of the displacement vectors) has been observed and taken into account during discussion of the results. Special attention has been paid to an influence of spin-orbit interaction on the final resistivity, as well as to comparison with other ab initio calculations and experimental data; the obtained results agree reasonably well with those of other authors. Derived analytical modifications of the LMTO potential functions and the numerical codes can be now used to calculate relevant physical properties of different materials.