Browsing B6 – LU institūti un aģentūras / Institutes and agencies of the UL by Subject "(0 0 1) surfaces"
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Systematic trends in (0 0 1) surface ab initio calculations of ABO3 perovskites
(Elsevier B.V., 2018)By means of the hybrid exchange–correlation functionals, as it is implemented in the CRYSTAL computer code, ab initio calculations for main ABO3 perovskite (0 0 1) surfaces, namely SrTiO3, BaTiO3, PbTiO3, CaTiO3, SrZrO3, ...