Electronic Band Structural Calculation of CeCrO3Perovskite Compound as Paramagnetic and ferromagnetic: Density Functional Theory (DFT) Study

Abstract

The perovskite compounds is materials most used in solar cell applications. In this thesis, were studied and calculated electronic band structure of perovskite compound CeCrO3 by using quantum espresso software based on density functional theory (DFT), plane wave(PWSCF) and pseudo-potential(P.P) in ground state energy level. And were found the material has very small band gap and were could not used in semiconductor application. To solve that problem were change the direction of spin and after that the properties of material will change from paramagnetic to ferromagnetic and were got high lattice parameter, band gap, density of state than the paramagnetic.