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A study of the band structure of graphite based on the rigorous cellular method
Author(s) -
Wegener W.,
Fritsche L.
Publication year - 1976
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220780218
Subject(s) - graphite , stacking , lattice (music) , electronic band structure , anisotropy , computation , lattice constant , symmetry (geometry) , materials science , physics , statistical physics , condensed matter physics , mathematics , algorithm , quantum mechanics , geometry , diffraction , nuclear magnetic resonance , acoustics , composite material
A band structure calculation for a single layer of graphite is presented. The computation is carried out from first principles and requires four basic informations, i.e. the lattice constant and the lattice symmetry of the layer, the stacking distance of consecutive layers, and the atomic number of carbon. Altmann's rigorous cellular method is used to obtain the band states and the energy bands. It is shown that this method can be simply modified to include non‐muffin tin parts of the potential to a large extent. Hence, the results may be compared with earlier calculations based on the discrete variational method. As to the agreement with experimental data on the band structure of graphite, both methods seem to work equally well. It is assumed however, that the cellular method has some advantages as regards the accuracy of the wave functions obtained and its wider range of applicability. The results of the present work demonstrate that this method is competitive also for open and highly anisotropic structures and is not restricted to close‐packed or nearly close‐packed lattices, as has often been suspected.