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   COLLOQUIUM OF THE LABORATORY FOR COMPUTER DESIGN OF MATERIALS
                   School of Computational Sciences
                           (CSI 898-Sec 001)
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   First-Principles Calculations on Single-Molecule Nanomagnets

                        Kyungwha Park
           Center for Computational Materials Science, 
            Naval Research Laboratory, Washington DC

Single-molecule magnets (SMMs) are large molecules consisting of
2-30 transition metal ions coupled through oxygen atoms and
surrounded by various ligands. Synthesized SMMs have unusually large
effective magnetic moments, as high as 32 Bohr magnetons, and behave
as single-domain magnetic nanoparticles in an external magnetic field.
They are particularly interesting because of observed quantum tunneling
and their possible applications in magnetic recording and molecular
electronics. In this talk, I will demonstrate how quantum mechanics
can be used to study the properties of SMMs from a first-principles
vantage point. In particular, I will present how density-functional
theory (DFT) can be used to calculate both the electronic and magnetic
properties of selected SMMs, such as the total magnetic moment, density
of states, electronic energy gaps, exchange constants, and magnetization
reorientation barriers. Finally, I will use theory to predict the Raman
scattering intensities for SMMs and discuss what types of environmental
changes can significantly influence the exchange interaction, magnetic
anisotropy, and quantum tunneling in the SMMs.
                        
                      Monday , February 28, 2005
                                  4:30 pm
               Room 206, Science & Tech. I, Fairfax Campus

Refreshments will be served at 4:15 PM.
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Find the schedule at http://www.scs.gmu.edu/lcdm/seminar/schedule.html
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