Tight binding method
The tight binding (engl. Tight binding abbreviated TB or TBM) is for calculating the electronic band structure of solids or molecules . It is much less computationally intensive than density functional theory (DFT), since here mostly only the valence electrons are calculated, the interactions of the first neighboring atoms are taken into account in the form of parameters and one-electron considerations are carried out. An atom-centered basis is assumed. In contrast to the k · p method , tight binding is an atomistic method, whereby interface effects (e.g. in surface chemistry and surface physics ) can be taken into account.
The interaction parameters are typically determined by adaptation to known, measured or calculated band structures and then adopted for further calculations. Due to the comparatively low numerical effort, more complex calculations can then be carried out, such as B. Calculation of the lattice vibrations ( phonons ) or calculations with non-elementary crystal cells, such as on thin layers or surfaces.
See also
- LCAO method ( linear combination of atomic orbitals )
literature
- GF Koster, John C. Slater : Wave Functions for Impurity Levels . In: Physical Review . tape 95 , no. 5 , 1954, pp. 1167 , doi : 10.1103 / PhysRev.95.1167 .
- CM Goringe, DR Bowler, E. Hernandez: Tight-binding modeling of materials . In: Reports on Progress in Physics . tape 60 , 1997, pp. 1447-1512 , doi : 10.1088 / 0034-4885 / 60/12/001 .
- NW Ashcroft, ND Mermin: Solid State Physics. Thomson Learning, Toronto 1976, p. 175 ff.
Individual evidence
- ^ W. Weber, "Electron-phonon interaction in the new superconductors ", Phys. Rev. Lett. 58, 1371 (1987), doi : 10.1103 / PhysRevLett.58.1371 .
