Ab-initiocalculations of the Ruddlesden–Popper phases CaMnO₃, CaO(CaMnO₃) and CaO(CaMnO₃)₂

Abstract

The present work reports ab-initio density functional theory calculations for the Ruddlesden–Popper phase CaO(CaMnO3)n compounds. In order to study the evolution of the properties with the number of perovskite layers, a detailed analysis of the densities of states calculated for each compound and for several magnetic configurations was performed. The effect of distortions of the crystal structure on the magnetic ground state is also analysed and the exchange constants and transition temperatures are calculated for the three compounds using a mean field model. The calculated magnetic ground state structures and magnetic moments are in good agreement with experimental results and previous calculations.