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The chemical influence in the phase separation phenomenon that occurs inperovskite manganites is discussed by means of ab initio calculations.Supercells have been used to simulate a phase separated state, that occurs atCa concentrations close to the localized to itinerant crossover. We have firstconsidered a model with two types of magnetic ordering coexisting within thesame compound. This is not stable. However, a non-isotropic distribution ofchemical dopants is found to be the ground state. This leads to regions in thesystem with different effective concentrations, that would always accompany themagnetic phase separation at the same nanometric scale, with hole-rich regionsbeing more ferromagnetic in character and hole-poor regions being in theantiferromagnetic region of the phase diagram, as long as the system is closeto a phase crossover.

Ab initio study of the influence of nanoscale doping inhomogeneities in the phase separated state of La$_{1-x}$Ca$_{x}$MnO$_3$