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SUMMARY:Quantum Theory of Imperfect Crystals  - Professor Aron Walsh\, Imp
 erial College London
DTSTART:20230510T133000Z
DTEND:20230510T143000Z
UID:TALK193816@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Crystalline materials can be represented\, at the atomic scale
 \, by a unit cell that is translated in three dimensions. Point and extend
 ed defects break this translational symmetry with profound consequences th
 at can include wave function localisation\, variation in the local structu
 re\, and the capture or emission of charge carriers and light. The ability
  to classify\, characterise and control defect processes in crystals is cr
 itical for many application areas\, from energy technologies to quantum co
 mputing. First-principles modelling approaches provide access to a range o
 f important defect quantities including energies\, vibrations\, and electr
 onic excitations for specific species\, but challenges remain to enable qu
 antitative comparison with experimental observables. I will discuss recent
  progress in the theory and simulation of defects in crystals. This talk w
 ill cover the importance of defects in solar cell[1] and solar fuel[2] tec
 hnologies\, as well as our latest work on spontaneous symmetry breaking[3]
 . Opportunities and obstacles for the adoption of data-driven approaches f
 or materials informatics will be outlined. \n\n1. "Point defect engineerin
 g in thin-film solar cells" J.-S. Park et al\, Nat. Rev. Mater. 3\, 194 (2
 018)\n2. "Electronic defects in metal oxide photocatalysts" E. Pastor et a
 l\, Nat. Rev. Mater. 7\, 503 (2022)\n3. "Identifying the ground state stru
 ctures of point defects in solids" I. Mosquera-Lois et al\, npj Comp. Mate
 r. (2023)\n
LOCATION:Unilever Lecture Theatre\, Yusuf Hamied Department of Chemistry
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