Structure Prediction for Crystalline Ca3SiBr2 using an Environment Dependent Potential

✍ Scribed by H. Putz; J. C. Schön; M. Jansen

• Book ID: 101306743
• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: German
• Weight: 132 KB
• Volume: 625
• Category: Article
• ISSN: 0372-7874
• DOI: 10.1002/(sici)1521-3749(199910)625:10<1624::aid-zaac1624>3.0.co;2-k

✦ Synopsis

An environment dependent effective potential was employed in the structure prediction for the not-yet-synthesised compound Ca 3 SiBr 2 . Using a combination of global and local optimisation methods, nine local minima on the potential energy hypersurface with low energy values were determined. Subsequently, the energies of the corresponding configurations were recalculated using an ab-initio method. In order to estimate the stability of these structures, the regions of the energy landscape close to these minima were in-vestigated with the threshold-algorithm. Combining all these results suggests that the title compound should be capable of existence and most probably crystallize in a NaCl-superstructure.