ANION POLARIZATION AND THE STABILITY OF LAYERED STRUCTURES IN MX2 SYSTEMS

The contribution of the induction energy to the stability of layered structures in MX2 (halide) systems is investigated. A simple potential, based upon the ionic model but including many-body induced dipole effects in a self-consistent way, reproduces the experimental structure map for a wide range of materials. The predicted stability of the layered crystals is confirmed in molecular dynamics simulations at high temperatures. The potential role of other induction terms is briefly discussed.