First principle calculation of structural and electronic properties of carbon

Abstract

In this study the electronic and structural properties of carbon are determined with respect to density functional theory employing QUANTUM ESPRESSO package. The exchange-correlation energies are computed using local density approximation (LDA) and generalized gradient approximation (GGA). The total minimum energy of carbon is calculated as a function of cutoff energy and Monk Horst Pack mesh. The result reveals that the total minimum energy is monotonically decreasing with an increment of cutoff energy. Moreover, the total minimum energy as a function of ~ k-point sampling has such a determined systematic trend. The total minimum force of carbon is computed by displaying carbon atom as a function of cutoff energy and ~ k-point sampling, by 0.05 bohr. Moreover, the theoretical equilibrium lattice constant is calculated and compared with experimental values of equilibrium lattice constant. Interestingly the calculated theoretical equilibrium lattice constant is in good agreement with experimental data.