Saturday, September 18, 2010

Frustrated about defects

I would have thought that the solid state of something as "simple" as elemental boron would be both well understood and "boring". However, that is not the case. There is a beautiful paper from Giulia Galli's group. A few things I learnt about beta-rhombohedral boron.
  • Boron tends to form three centre two electron bonds.
  • It contains 320 atoms per hexagonal unit cell! 6 out of 20 crystallographic sites are only partially occupied. 
  • The defect formation energy is negative leading to macroscopic numbers of intrinsic defects.
  • The occupancy of the defects can be described in terms of a generalised Ising spin model on an expanded Kagome lattice.
  • This Ising model describes the geometrical frustration associated with the defects, and the residual entropy present at zero temperature.
I am curious as to whether there is any need to take into account quantum fluctuations.

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