8 research outputs found
Strong-correlation effects in Born effective charges
Large values of Born effective charges are generally considered as reliable
indicators of the genuine tendency of an insulator towards ferroelectric
instability. However, these quantities can be very much influenced by strong
electron correlation and metallic behavior, which are not exclusive properties
of ferroelectric materials. In this paper we compare the Born effective charges
of some prototypical ferroelectrics with those of magnetic, non-ferroelectric
compounds using a novel, self-interaction free methodology that improves on the
local-density approximation description of the electronic properties. We show
that the inclusion of strong-correlation effects systermatically reduces the
size of the Born effective charges and the electron localization lengths.
Furthermore we give an interpretation of the Born effective charges in terms of
band energy structure and orbital occupations which can be used as a guideline
to rationalize their values in the general case.Comment: 10 pages, 4 postscript figure
Temperature-induced density anomaly in Te-rich liquid germanium tellurides : p versus sp(3) bonding ?
peer reviewedThe density anomaly of liquid Ge 0.15Te 0.85 measured between 633 and 733 K is investigated with ab initio molecular dynamics calculations at four temperatures and at the corresponding experimental densities. For box sizes ranging from 56 to 112 atoms, an 8 k-points sampling of the Brillouin zone is necessary to obtain reliable results. Contrary to other Ge chalcogenides, no sp 3 hybridization of the Ge bonding is observed. As a consequence, the negative thermal expansion of the liquid is not related to a tetrahedral bonding as in the case of water or silica. We show that it results from the symmetry recovery of the local environment of Ge atoms that is distorted at low temperature by a Peierls-like mechanism acting in the liquid state in the same way as in the parent solid phase