Structural and electronic properties of feo using density functional theory with hubbard correction

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