Ab initio calculations of atomic an electronic structure of LaMnO3 and SrMnO3

We performed first-principles DFT calculations of the atomic and electronic structure of pure LaMnO3 and SrMnO3 and their solid solution with Sr doping of 12.5%. We discuss the band structure, density of states (DOS), and the electronic density distribution. These calculations serve as a first step for the study of thermodynamics of LaxSr(1−x)MnO3 solid solutions and, in particular, for an analysis of the Sr impurity spatial distribution in the host LaMnO3 matrix, which is important for the giant magnetoresistance and fuel cell applications of this solid solution.