Calculation of electronic structure of LiBC superconductorby ab initio

In this paper, electronic structural properties of LiBC are calculated by using a Full Potential -Linearized Augmented Plane waveFP-LAPW) method in the framework of density functional theory (DFT) with the generalized gradient approximation (GGA) by WIEN2k package.. The structural properties of LiBC such as lattice parameters, bulk module, compressibility and the derivative of bulk module relative to pressure were calculated using three different approximations of GGA, LDA and LSDA. The results indicate that the calculation done with GGA approximation is in better agreement with the experimental results and the results of the other methods.