Electronic and Magnetic Structure of La0.875Sr0.125MnO3 Calculated by Means of Hybrid Density-Functional Theory

We present the results of ab initio calculations on magnetic and electronic structures of La1−xSrxMnO3 at low doping, x=1/8. Using the B3LYP hybrid exchange-correlation functional within the framework of densityfunctional theory, we predict a ferromagnetic ground state for La0.875Sr0.125MnO3 in both the low-temperature orthorhombic and the high-temperature pseudocubic phases. This is in contrast to its parent compound LaMnO3, for which we find in agreement with experiment the layered antiferromagnetic state to be the most stable one. The calculated density of states and bond population analysis suggest a tendency of formation of half-metallic spin states in the band gap of both structures.JRC.E.6-Actinides researc