Ab initio calculations of atomic an electronic structure of LaMnO3 and SrMnO3
Abstract We performed first-principles DFT calculations of the atomic and electronic structure of pure LaMnO 3 and SrMnO 3 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 La x Sr (1− x ) MnO 3 solid solutions and, in particular, for an analysis of the Sr impurity spatial distribution in the host LaMnO 3 matrix, which is important for the giant magnetoresistance and fuel cell applications of this solid solution.