FIRST PRINCIPLES INVESTIGATIONS OF A QUASI-ONE-DIMENSIONAL CHARGE-TRANSFER MOLECULAR-CRYSTAL - TTF-2,5CL(2)BQ

We performed first principles calculations using the projector augment ed wave method in order to get a clear description at a microscopic le vel of the electronic distribution far from the transition for TTF-2,5 Cl(2)BQ. Our calculations predict for the first time a low-symmetry st ructure (ground state) of this compound. We relate them to a simple ti ght-binding scheme which allows us to discuss the pertinence of the on e-dimensional models used to study the phase transitions in this class of materials. Copyright (C) 1998 Elsevier Science B.V.