Contents

• Contents
• Description and General Features
• Basic Theory
• Technical details
  • General considerations and philosophy
  • Input files
• Step by step Cu bulk, ASA, self-consistency, dos and band structure
• VORONOI: starting potential and shape functions
  • Preparing potentials in ASA
  • Full potential interpolation and shape functions
  • Interpolating impurity potentials
• Choice of the 4Ryshift radius
• 2D-Slabs
• Semiinfinite hosts - Decimation method
• DOS and Q-DOS
  • Density of states
  • Density of states for 2D systems in the BZ, QDOS (spectral function) plots
• Band structure
• Impurity calculation
  • Producing Green's function for impurity calculation
  • Impurity program
• Details of the Calculations
  • Parameters for the SKKR program
  • Current calculation
• Examples
  • Fe Bulk
  • FCC Bulk Lattice
  • FCC bulk in 001 surface geometry
  • FCC 001 surface with 8 atom slab
  • SUPERCELL
  • Fe/ZnSe/Fe interface with 2 different Fe atoms in plane using decimation
• TEST options
• Inputcard
• Compiling the programs
  • The VORONOI program
  • The TB-KKR program
  • Impurity program
• Bibliography
• About this document ...