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.
Seminar Home Page
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