Simulated Annealing Prediction of the Crystal Structure of Ternary Inorganic Compounds Using Symmetry Restrictions

LUIS REINAUDI; EZEQUIEL P. M. LEIVA; RAÚL E. CARBONIO

Royal Society of Chemistry

Año: 2000 vol. 23 p. 4258 - 4258

p style="TEXT-ALIGN: justify; LINE-HEIGHT: 200%; MARGIN: 0cm 0cm 0pt; TEXT-AUTOSPACE: ; mso-layout-grid-align: none" class="MsoNormal">In this work we undertake a set of studies concerning the prediction of the structures of compounds of the type ATiO3 (A = Sr, Ca, Ba) based only on the 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 ternary 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 structure