Abstract:
In this thesis, the rst principle calculation based on density functional theory (DFT) with
Hubbard correction was employed to investigate the electronic and structural properties of
FeO using quantum ESPRESSO package. A number of convergence test were performed to
establish the optimal value of various parameters in the numerical calculations. Firstly, the
total minimum energy of FeO per atom was calculated as a function of cuto energy and kpoints sampling. Secondly, the optimal lattice constants of bulk FeO was calculated for a series
possible parameters using the results obtained from energy convergence test (i.e 80 Ry and 10 Ö
10 Ö 10 k-points). Moreover the band structure and density of states with Hubbard correction
of FeO have been calculated based on the frame work of density functional theory. The results of
calculations show that the total minimum energy of FeO per atom is monotonically decreasing
with increasing cuto energy due to variational principle. However, this trend can not be
predicted from increasing the k-point sampling. The computational value of the equilibrium
lattice constant was 8.2 Bohr or 4.338 Angstrom. The band structure and the density of states
of FeO is determined
