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Deliberate Discovery of Missing Materials and the 'Inverse Problem'

Event Details

Event Dates: 

Wednesday, September 5, 2012 - 10:00am

Speaker Name(s): 

Alex Zunger

Speaker Affiliation(s): 

University of Colorado Boulder
Seminar Type/Subject

Event Details & Abstract: 

Condensed matter physics and material science have historically often proceeded via trial-and-error or even accidental discoveries of materials with interesting physical properties. One wonders if it makes sense instead to first declare the physical property you really want, then find which structure/material has this property? I will describe recent steps taken in this new field of “Inverse Design “ where electronic structure theory is combined with biologically- inspired generic search strategies (“Material Genome Initiative”). Examples for nanostructures, magnetism, semiconductors and spectroscopy will be mentioned. Given that many materials that can be expected to exist, are in fact missing from the compilations of all materials previously made , one wonders if they are missing for a good reason (i. e, they are intrinsically unstable), or did people did not get around to making them yet, but they could have interesting properties? I will describe the way modern “first principles thermodynamics” can address this question of “Missing Materials”.