J. L. BRITO; http://lattes.cnpq.br/1261908078074380; SILVA, José Luciano de Brito.
Resumen:
In this work we calculated the electronic properties of graphite intercalated with lithium using
the Full Potential Linearized Augmented Plane Wave (FP-LAPW) method, based on the
formalism o f Density Functional Theory (DFT) and implemented in computer WIEN2k
codes. Initially we study the electronic properties o f graphite. At the beginning we were
interested in identifying how are the bonds between atoms in the crystal, the results of the
electron density pointed to a covalent bond between atoms of the same layer. The results of
the density o f states and band structure show that graphite is semi-metallic. When intercalated
with lithium, the results of calculations show that graphite is replaced by have metallic
character. The band structure results show that lithium increases the amount of electronic
charge in the p z orbital of carbon. We further note, in the results of electron density, there is
charge transfer between lithium and carbon atoms. The results agree with the results in the
literature.