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Solid


 

BN crystal has a zinc sulfide structure, and is a case in which a multiple scattering expansion does not converge near the Fermi level. Using the full multiple scattering approach leads to good agreement with experiment.


 TITLE   BN cubic zinc sulfide structure
 CONTROL   1 1 1 1 1 1
 PRINT     5 0 0 0 0 0

 SCF  3.1
 HOLE 1   1.0     1=k edge, s0^2=1.0
 EXCHANGE  0  0  1.0
 LDOS -40  10  0.5
 FMS  5.1
 RPATH   1.0
 XANES 4.0

 INTERSTITIAL 0  1.54

 POTENTIALS
*   ipot   z  label lmax1  lmax2
       0    5   B     2    2
       1    7   N     2    2
       2    5   B     2    2

 ATOMS
list generated by ATOMS program
-------------------------------------
title BN (zincblende structure)
Space  zns
a=3.615 rmax=8.0   core=B
atom
! At.type  x        y       z      tag
   B      0.0      0.0     0.0
   N      0.25     0.25    0.25
----------------------------------------




John J. Rehr
Thu Jul 1 14:31:17 PDT 1999