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SUMMARY:First-principles anharmonic calculations and the dynamic Jahn-Tell
 er effect - Joseph Prentice (TCM)
DTSTART:20161207T110000Z
DTEND:20161207T113000Z
UID:TALK69431@talks.cam.ac.uk
CONTACT:Joseph Nelson
DESCRIPTION:First-principles density functional theory methods can be used
  to investigate the structural configurations\, energetics and vibrational
  motions of solids\, including anharmonicity\, by using a vibrational self
 -consistent field (VSCF) method. The possibility of calculating an anharmo
 nic vibrational wavefunction using this method allows anharmonic effects s
 uch as the dynamic Jahn-Teller effect to be described accurately. In this 
 work\, we apply our VSCF method to an important example of a dynamic Jahn-
 Teller system\, the neutral vacancy in diamond. Our calculations demonstra
 te that the dynamic Jahn-Teller distorted tetrahedral structure of the vac
 ancy is more stable than the static Jahn-Teller distorted tetragonal struc
 ture\, in agreement with experimental observations\, across a wide range o
 f temperatures. This work opens the way for first-principles treatments of
  dynamic Jahn-Teller systems in condensed matter. Further examples of syst
 ems our method could be applied to in future are considered.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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