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.
