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SUMMARY:FINDING BETTER MATERIALS FASTER: THE EXAMPLE OF MAGNETOCALORICS - 
 Prof. Ram Seshadri\, University of California\, Santa Barbara
DTSTART:20180622T150000Z
DTEND:20180622T160000Z
UID:TALK107752@talks.cam.ac.uk
CONTACT:Romy Hall
DESCRIPTION:“Rational” design rules for developing and advancing funct
 ional materials is an important goal in materials research. I will describ
 e a new effort to seek out exciting new room-temperature magnetocaloric ma
 terials –– materials that can cool upon cycling through a magnetic fie
 ld. The material property of interest in finding candidate magnetocaloric 
 materials is their gravimetric entropy change upon application of a magnet
 ic field under isothermal conditions. We have proposed a simple computatio
 nal proxy based on carrying out density functional theory calculations on 
 magnetic materials. The proxy –– which we refer to as the magnetic def
 ormation ΣM –– is a measure of how much the unit cell deforms when co
 mparing the relaxed structures with and without the inclusion of spin pola
 rization. ΣM appears to correlate very well with experimentally measured 
 magnetic entropy change values.[1] I will also describe efforts to speed u
 p the preparation of these materials\, and to measure their properties mor
 e rapidly.\n\n[1]	J. D. Bocarsly\, E. E. Levin\, C. A. C. Garcia\, K. Schw
 ennicke\, S. D. Wilson\, and R. Seshadri\, A simple computational proxy fo
 r screening magnetocaloric compounds\, Chem. Mater. 29 (2017) 1613–1622.
 \n
LOCATION:Mott Seminar Room (531)\, Cavendish Laboratory\, Department of Ph
 ysics
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