Publication No.27



H. Pinto, R. Nieminen. Theoretical study of bistability
in CdF2 - 103th Meeting Amer. Cer. Soc., Indianapolis 
(USA), 2001.

Abstract:
	Bistability lays in the bound-breaking mechanism associated 
with large lattice relaxation. The existence of bistability in Ga- 
and In-doped CdF2 is of particular technological interest due to its 
important optical and electrical properties that have applications 
in the field of modern information-storage as high storage density 
media.
	In order to study bistability in CdF2 crystal doped with 
impurities, we have performed total-energy calculations using the
Density Functional Theory (DFT) approach in the local density 
approximation (LDA) and a supercell consisting of 48 atoms. After 
the performance of geometry optimization new equilibrium states have 
been found, some peculiarities are observed and analyzed in comparison 
with the available experimental data and another computations.




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