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Large unit cell calculations of the band structure of ionic crystals using the Mulliken‐Ruedenberg approximation
Author(s) -
Evarestov R. A.,
Ermoshkin A. N.
Publication year - 1978
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.2220860105
Subject(s) - mulliken population analysis , basis set , electronic band structure , linear combination of atomic orbitals , ionic bonding , chemistry , hamiltonian (control theory) , computational chemistry , molecular physics , physics , mathematics , quantum mechanics , ion , density functional theory , mathematical optimization
The Mulliken‐Ruedenberg approximation which has been developed for the molecular calculations is generalized for solids in the framework of the large unit cell approach. In such a model the periodical boundary conditions are taken into account. The calculations of the main features of the band structure for the series of alkali halides are performed using the LUC model in the Mulliken‐Ruedenberg approximation. A comparison is given between the results obtained and both the experimental data and results of band structure calculations using the LCAO basis set. The conclusion is drawn that the application of the Mulliken‐Ruedenberg approximation for the Hamiltonian matrix element estimation allows to obtain quite satisfactory results for ionic crystals without any preliminary calibration of atomic parameters.