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Electronic and Positronic Structure of Diamond under Normal and High Pressure
Author(s) -
Aourag H.,
Abderrahmane S. Ait,
Amrane Na.,
Amrane N.,
Bouarissa N.
Publication year - 1995
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.2221890210
Subject(s) - pseudopotential , diamond , atomic physics , quantum nonlocality , hydrostatic pressure , wave function , ion , gaussian , electron , condensed matter physics , valence electron , electronic band structure , valence (chemistry) , electronic structure , physics , chemistry , materials science , quantum mechanics , thermodynamics , quantum , quantum entanglement , organic chemistry
Empirical nonlocal pseudopotentials of diamond which can describe the electronic energy structure over a wide energy range of more than 20 eV from the bottom of the valence band are determined. The nonlocality of the potential is described by the Gaussian model. The optimized nonlocal pseudopotential reproduces the energy band structure within 5%. The valence electron and positron charge densities in diamond are obtained from wave functions derived from this model at normal and under hydrostatic pressure. It is found that the positron density is maximum in the open interstices and is excluded not only as usual, from the ion cores but also to a considerable degree from the valence bonds.