The atomic and electronic structures of pristine, Mn- and Nb-doped grain boundaries in SrTiO3 were investigated by atomistic simulations and cluster calculations. The atomic structures of (310) symmetric tilt grain boundaries in SrTiO3 were determined by atomistic simulation using empirical potentials. The defect energies of Mn(Nb)-doped models were calculated and analyzed in relation to the concentration profiles of Mn(Nb) in SrTiO3 grain boundaries. The local electronic structures near to Mn(Nb)-doped grain boundaries in SrTiO3 were determined by using embedded cluster calculations based on the density functional theory. The charge density of each system was calculated to elucidate the electronic structure of the grain boundary. The calculation results agree well with previous experimental observations of the atomic structures and grain boundary charges near to the Mn(Nb)-doped grain boundary in SrTiO3.

Atomic and Electronic Structures of Doped Grain Boundaries in SrTiO3. H.Chang, Y.Choi, J.D.Lee, H.Yi: Applied Physics Letters 2002, 81[19], 3564-6