The band structures of some transition metal dichalcogenides. I. A semiempirical tight binding method
- 13 April 1972
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 5 (7), 738-745
- https://doi.org/10.1088/0022-3719/5/7/005
Abstract
The tight binding method is presented in a form which treats overlap by the method of Cholesky decomposition. The relevant matrix elements are calculated within the nearest neighbours, two- centre approximation. To obtain a band structure in agreement with experiment, a set of reduction parameters is applied to these elements; the key experimental results are to be elucidated by means of group theory. This method is discussed in relation to molecular orbital theory.Keywords
This publication has 18 references indexed in Scilit:
- A semi-empirical tight-binding calculation of the band structure of MoS2Physics Letters A, 1970
- The crystal structure and magnetic susceptibilities of MnNb3S6, FeNb3S6, CoNb3S6 and NiNb3S6Journal of Physics and Chemistry of Solids, 1970
- Energy bands and optical properties of hexagonal boron nitride and graphiteIl Nuovo Cimento B (1971-1996), 1969
- Effects of pressure and temperature on exciton absorption and band structure of layer crystals: Molybdenum disulphideJournal of Physics and Chemistry of Solids, 1969
- Band model for transition-metal chalcogenides having layer structures with occupied trigonal-bipyramidal sitesMaterials Research Bulletin, 1968
- Band structure and optical properties of graphite and of the layer compounds GaS and GaSeIl Nuovo Cimento B (1971-1996), 1967
- Critical Points and Ultraviolet Reflectivity of SemiconductorsPhysical Review Letters, 1962
- Energy band structure in p-type germanium and siliconJournal of Physics and Chemistry of Solids, 1956
- The Occurrence of Singularities in the Elastic Frequency Distribution of a CrystalPhysical Review B, 1953
- On the Non-Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and CrystalsThe Journal of Chemical Physics, 1950