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Electron momentum distribution in SnS
Author(s) -
Sharma G.,
Sharma M.,
Mishra M. C.,
Joshi K. B.,
Kothari R. K.,
Sharma B. K.
Publication year - 2009
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.200945047
Subject(s) - electron , valence (chemistry) , atomic orbital , ionic bonding , atomic physics , physics , momentum transfer , valence electron , atom (system on chip) , momentum (technical analysis) , ground state , ab initio , local density approximation , density functional theory , electronic correlation , ab initio quantum chemistry methods , chemistry , computational physics , quantum mechanics , ion , molecule , scattering , finance , computer science , economics , embedded system
A study of electron momentum density distribution in SnS by means of Compton profiles is presented. The measurement on polycrystalline sample of SnS is performed employing 59.54 keV gamma‐rays emanating from an Am 241 radioisotope. The calculations are performed on the basis of density‐functional theory based ab‐initio linear combination of atomic orbitals method embodied in the CRYSTAL program. The correlation scheme proposed by von Barth and Hedin is adopted. The generalized gradient approximation proposed by Perdew and Wang is also considered to treat the correlation. The exchange is treated following the Becke scheme. Both the correlation schemes are in good agreement with the measurement. The better agreement with experimental result is, however, observed with the von Barth and Hedin correlation that also gives lower ground‐state energy than the Perdew–Wang generalized gradient approximation. Ionic model calculations for a number of configurations of Sn + x S − x (0.0 ≤ x ≤ 2) are also performed utilizing free‐atom profiles. The ionic model suggests transfer of 2.0 electrons from the valence 5p state of Sn to the 3p state of S.