Anion polarization and the stability of layered structures in MX2systems
- 1 January 1994
- journal article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 6 (1) , 159-170
- https://doi.org/10.1088/0953-8984/6/1/017
Abstract
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.Keywords
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