XANES Solid

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Solid: XANES and LDOS

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 -20 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  0.1
      1   7   N     2   2  1
      2   5   B     2   2  1

 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
----------------------------------------

Calculation Strategies and Examples

XANES calculations

  1. Need for SCF and additional difficulties for XANES
  2. GeCl4 Molecule
  3. Solid: XANES and LDOS
  4. Absolute cross-section

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