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First Principles Calculation of the Energy Band Structure of Diamond
Author(s) -
Persson A.,
Jones R.
Publication year - 1982
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.2221120235
Subject(s) - electronic band structure , tin , diamond , atom (system on chip) , conduction band , wave function , condensed matter physics , crystal (programming language) , atomic physics , physics , chemistry , electron , materials science , quantum mechanics , organic chemistry , computer science , programming language , embedded system
A first principles calculation of the energy band structure of diamond is performed using a muffin tin potential constructed from atomic functions and including the parametrized exchange term due to Slater. The crystal wave functions are expanded in 2s and 2p like functions obtained by integrating the Schrödinger equation for a single atom with a potential equal to the muffin tin potential inside the muffin tin radius and a constant elsewhere. The method gives a good valence band but a poorer conduction band. Excluding three centre integrals, varying the parameter in the exchange term and altering the electron configuration of the carbon atom does not appreciably change the band structure. Finally, including non muffin tin parts of the crystal potential improves the conduction band.