PREDICTION AND CHARACTERIZATION OF MATERIALS PROPERTIES FROM FIRST PRINCIPLES

Dr.Yildirim will present several projects that exemplify the power of first-principles calculations to predict and understand the properties of a wide range of materials classes. Systems that will be discussed include new 40 K superconductor MgB2, carbon nanotubes, molecular solid cubane and the negative-thermal-expansion material ZrW2O8. The calculated materials properties, including electronic and crystal structures and lattice dynamics will be compared to available experimental data. In most cases, impressive agreement is obtained even for systems as diverse as van der Waals molecular solids and ionic oxides. Therefore, the first-principles computational method with its predictive power should be considered as an indispensable tool for the prediction and characterization of new advanced materials.

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Last modified 08-November-2002