Ab-initio quantum diffusion in quasicrystals

Jean-Pierre Julien (1) , Guy Trambly de Laissardière (2) , Didier Mayou (1)

1 LEPES - Laboratoire d'Etudes des Propriétés Electroniques des Solides
2 LPTM - UMR 8089 - Laboratoire de Physique Théorique et Modélisation

We compute the velocity correlation function of electronic states close to the Fermi energy, in approximants of quasicrystals. As we show the long time value of this correlation function is small. This means a small Fermi velocity, in agreement with previous band structure studies. Furthermore the correlation function is negative on a large time interval which means a phenomenon of backscattering. As shown in previous studies the backscattering can explain unusual conduction properties, observed in these alloys, such as for example the increase of conductivity with disorder.

Mots clés: quantum diffusion; transport properties; quasicrystals; ab initio calculation

Domaines: Science des matériaux [cond-mat.mtrl-sci]; Physique Numérique [physics.comp-ph]

Jean-Pierre Julien, Guy Trambly de Laissardière, Didier Mayou. Ab-initio quantum diffusion in quasicrystals. J.P. Julien, J. Maruani, D. Mayou, S. Wilson, G. Delgado-Barrio. Recent Advances in the Theory of Chemical and Physical Systems, Springer, pp.535-546, 2006, Progress in Theoretical Chemistry and Physics. ⟨hal-00012392⟩