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Energy‐band structure and charge distribution for BaC 6
Author(s) -
Holzwarth N. A. W.,
Divincenzo D. P.,
Tatar R. C.,
Rabii S.
Publication year - 1983
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560230412
Subject(s) - graphite , charge (physics) , fermi level , electronic band structure , ab initio , atomic physics , atom (system on chip) , charge density , molecular physics , chemistry , fermi energy , electron , character (mathematics) , materials science , condensed matter physics , physics , nuclear physics , organic chemistry , geometry , mathematics , quantum mechanics , computer science , embedded system
An ab initio self‐consistent calculation has been carried out for the electronic properties of BaC 6 . Energy bands and charge densities are presented for BaC 6 and compared with those of LiC 6 . The results show that the band originating from Ba states has a mixture of s and d character and the d component hybridizes appreciably with the π bands of graphite. The Fermi level intersects this band as well as the graphite π bands, giving rise to a complicated Fermi surface with several types of carriers. Depending on the type of volumetric partitioning, the charge transfer from Ba to graphite layers is determined to be between 0.7 and 1.0 electron per Ba atom. The calculated results are consistent with available transport and optical measurements.