6533b830fe1ef96bd1296ee7

RESEARCH PRODUCT

Ab initio calculations of ABO3 perovskite (001), (011) and (111) nano-surfaces, interfaces and defects

S. P. KruchininR. Eglitis

subject

Materials scienceAb initio quantum chemistry methodsChemical physicsNano-Statistical and Nonlinear Physics02 engineering and technology010402 general chemistry021001 nanoscience & nanotechnology0210 nano-technologyCondensed Matter Physics01 natural sciences0104 chemical sciencesPerovskite (structure)

description

We carried out ab initio calculations for technologically important ABO3 perovskite, such as, SrTiO3, BaTiO3, SrZrO3 and PbZrO3 (001), (011) and (111) nano-surfaces, interfaces and bulk [Formula: see text]-centers. For SrTiO3, BaTiO3, SrZrO3 and PbZrO3 (001) nano-surfaces, as a rule, all first surface layer atoms relax inward, whereas all second layer atoms relax outward, and, typically, all third surface layer atoms, again, relax inward. Calculated (001) surface energies for SrTiO3, BaTiO3, SrZrO3 and PbZrO3 perovskites are almost equal for both BO2 and AO-terminations, and always smaller than the (011) and (111) surface energies. We discussed the results of our ab initio calculations dealing with BaTiO3/SrTiO3 and SrZrO3/PbZrO3 (001) interfaces. We analyzed systematic trends in ABO3 perovskite bulk [Formula: see text]-center ab initio calculations.

yearjournalcountryeditionlanguage
2020-07-06Modern Physics Letters B
https://doi.org/10.1142/s0217984920400576