L. Reinaudi et al., Simulated annealing prediction of the crystal structure of ternary inorganic compounds using symmetry restrictions, J CHEM S DA, (23), 2000, pp. 4258-4262
Citations number
13
Categorie Soggetti
Inorganic & Nuclear Chemistry
Journal title
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
In this work we undertake a set of studies concerning the prediction of the
structures of compounds of the type ATiO(3) (A=Sr, Ca, Ba) based only on t
he previous knowledge of the unit cell shape and content. We show that the
interatomic potentials obtained for binary compounds (binary oxides AO and
TiO2 (rutile)) are very useful for the prediction of the structures of tern
ary compounds using simulated annealing with only the incorporation of the
potential energy in the cost function. For these reasons, these simulations
show the real possibilities of the method to predict the structures of com
pounds with previously unknown structures. A tremendous increase in the eff
iciency of obtaining the correct structure and in the accuracy of the atomi
c coordinates was obtained by the incorporation of space symmetry elements
obtainable from powder diffraction.