Estudo da estrutura eletrônica do grafite intercalado com lítio.

Abstract

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.